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/H39-54d64d42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa: 2 curr_seq: _AUACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa: 2 curr_seq: _AUACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa: 2 curr_seq: _AUACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa: 2 curr_seq: _AUACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa: 2 curr_seq: _AUACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa: 2 curr_seq: _AUACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa: 2 curr_seq: _AUACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa: 2 curr_seq: _AUACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa: 2 curr_seq: _AUACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H39-54d64d42/inputs/seq.fa: 2 curr_seq: _AUACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUAU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AUACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUAU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 657.815734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394811 (E_RNA) where: Base-Base interactions energy: 0.517 where: short stacking energy: 0.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.815734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394811 (E_RNA) where: Base-Base interactions energy: 0.517 where: short stacking energy: 0.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.815734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394811 (E_RNA) where: Base-Base interactions energy: 0.517 where: short stacking energy: 0.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.815734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394811 (E_RNA) where: Base-Base interactions energy: 0.517 where: short stacking energy: 0.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.815734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394811 (E_RNA) where: Base-Base interactions energy: 0.517 where: short stacking energy: 0.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.815734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394811 (E_RNA) where: Base-Base interactions energy: 0.517 where: short stacking energy: 0.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.815734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394811 (E_RNA) where: Base-Base interactions energy: 0.517 where: short stacking energy: 0.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.815734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394811 (E_RNA) where: Base-Base interactions energy: 0.517 where: short stacking energy: 0.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.815734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394811 (E_RNA) where: Base-Base interactions energy: 0.517 where: short stacking energy: 0.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.815734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.815734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.394811 (E_RNA) where: Base-Base interactions energy: 0.517 where: short stacking energy: 0.517 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -371.666413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.666413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893509 (E_RNA) where: Base-Base interactions energy: -268.351 where: short stacking energy: -109.313 Base-Backbone interact. energy: 0.373 local terms energy: -119.496761 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 15.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -323.372412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.372412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.381342 (E_RNA) where: Base-Base interactions energy: -226.891 where: short stacking energy: -90.516 Base-Backbone interact. energy: -0.606 local terms energy: -118.884399 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 23.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -285.893863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.893863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.315056 (E_RNA) where: Base-Base interactions energy: -196.873 where: short stacking energy: -83.426 Base-Backbone interact. energy: -0.148 local terms energy: -112.244932 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 22.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.026165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.026165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.479757 (E_RNA) where: Base-Base interactions energy: -225.893 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.230 local terms energy: -100.956326 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 11.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -328.942862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.942862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.918447 (E_RNA) where: Base-Base interactions energy: -224.328 where: short stacking energy: -75.178 Base-Backbone interact. energy: -0.861 local terms energy: -114.729969 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -283.301421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.301421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.366214 (E_RNA) where: Base-Base interactions energy: -201.154 where: short stacking energy: -81.705 Base-Backbone interact. energy: 0.868 local terms energy: -110.429831 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 26.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -346.116638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.116638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.460488 (E_RNA) where: Base-Base interactions energy: -249.960 where: short stacking energy: -89.970 Base-Backbone interact. energy: -1.251 local terms energy: -108.149004 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -221.658112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.658112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.680137 (E_RNA) where: Base-Base interactions energy: -150.756 where: short stacking energy: -65.845 Base-Backbone interact. energy: -0.980 local terms energy: -93.944165 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 24.022 (S_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: -256.074199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.074199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.164653 (E_RNA) where: Base-Base interactions energy: -160.743 where: short stacking energy: -63.665 Base-Backbone interact. energy: -0.268 local terms energy: -108.600260 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 13.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -262.631265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.631265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.870190 (E_RNA) where: Base-Base interactions energy: -195.250 where: short stacking energy: -80.903 Base-Backbone interact. energy: -0.354 local terms energy: -94.419060 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 26.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -391.570924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.570924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.471222 (E_RNA) where: Base-Base interactions energy: -275.419 where: short stacking energy: -98.480 Base-Backbone interact. energy: -0.126 local terms energy: -126.603479 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 8.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -379.821666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.821666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.754747 (E_RNA) where: Base-Base interactions energy: -272.370 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.309 local terms energy: -121.075829 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 13.933 (S_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: -358.815957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.815957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.444526 (E_RNA) where: Base-Base interactions energy: -254.687 where: short stacking energy: -89.246 Base-Backbone interact. energy: 1.239 local terms energy: -115.137392 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -423.245464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.245464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.353292 (E_RNA) where: Base-Base interactions energy: -311.417 where: short stacking energy: -115.757 Base-Backbone interact. energy: -0.358 local terms energy: -126.809137 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -344.439891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.439891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.450691 (E_RNA) where: Base-Base interactions energy: -242.873 where: short stacking energy: -87.461 Base-Backbone interact. energy: 0.294 local terms energy: -118.010825 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 12.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -391.483581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.483581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.870758 (E_RNA) where: Base-Base interactions energy: -288.420 where: short stacking energy: -106.954 Base-Backbone interact. energy: -0.981 local terms energy: -115.984842 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 13.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -332.891681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.891681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.106922 (E_RNA) where: Base-Base interactions energy: -243.848 where: short stacking energy: -81.826 Base-Backbone interact. energy: -0.279 local terms energy: -106.980013 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 18.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -350.060852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.060852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.908629 (E_RNA) where: Base-Base interactions energy: -263.353 where: short stacking energy: -88.130 Base-Backbone interact. energy: -0.814 local terms energy: -104.741428 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 18.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -229.465761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.465761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.517352 (E_RNA) where: Base-Base interactions energy: -161.353 where: short stacking energy: -65.865 Base-Backbone interact. energy: -1.702 local terms energy: -85.834693 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 19.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -353.014032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.014032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.473398 (E_RNA) where: Base-Base interactions energy: -261.086 where: short stacking energy: -95.294 Base-Backbone interact. energy: -0.999 local terms energy: -100.963374 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -418.631656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.631656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.363492 (E_RNA) where: Base-Base interactions energy: -313.231 where: short stacking energy: -108.318 Base-Backbone interact. energy: -0.274 local terms energy: -119.253403 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 12.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -395.696917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.696917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.740610 (E_RNA) where: Base-Base interactions energy: -275.545 where: short stacking energy: -107.754 Base-Backbone interact. energy: 0.265 local terms energy: -133.461077 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 13.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -442.676237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.676237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.747748 (E_RNA) where: Base-Base interactions energy: -313.370 where: short stacking energy: -114.220 Base-Backbone interact. energy: -1.227 local terms energy: -137.419056 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -366.156162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.156162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.615476 (E_RNA) where: Base-Base interactions energy: -264.752 where: short stacking energy: -98.340 Base-Backbone interact. energy: 0.350 local terms energy: -113.987287 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 11.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -430.707042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.707042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.764993 (E_RNA) where: Base-Base interactions energy: -309.555 where: short stacking energy: -113.844 Base-Backbone interact. energy: -0.048 local terms energy: -127.162389 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -361.981157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.981157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.257397 (E_RNA) where: Base-Base interactions energy: -274.415 where: short stacking energy: -91.835 Base-Backbone interact. energy: 1.613 local terms energy: -98.931178 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -410.617186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.617186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.429361 (E_RNA) where: Base-Base interactions energy: -310.681 where: short stacking energy: -124.891 Base-Backbone interact. energy: -0.036 local terms energy: -119.712055 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 19.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -357.117747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.117747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.362188 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -100.966 Base-Backbone interact. energy: -0.878 local terms energy: -116.827950 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 15.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -400.853784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.853784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.668393 (E_RNA) where: Base-Base interactions energy: -289.777 where: short stacking energy: -108.322 Base-Backbone interact. energy: -0.414 local terms energy: -117.686233 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -31.240 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -307.713454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.713454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.973151 (E_RNA) where: Base-Base interactions energy: -223.558 where: short stacking energy: -87.883 Base-Backbone interact. energy: -0.864 local terms energy: -96.551230 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -10.237 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 13.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -442.697259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.697259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.348015 (E_RNA) where: Base-Base interactions energy: -323.414 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.408 local terms energy: -129.883313 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 10.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -472.298094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.298094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.500122 (E_RNA) where: Base-Base interactions energy: -336.447 where: short stacking energy: -125.887 Base-Backbone interact. energy: -0.494 local terms energy: -140.929430 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -386.600415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.600415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.602691 (E_RNA) where: Base-Base interactions energy: -272.588 where: short stacking energy: -102.289 Base-Backbone interact. energy: -0.006 local terms energy: -122.008308 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 8.002 (S_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: -452.615003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.615003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.167415 (E_RNA) where: Base-Base interactions energy: -337.801 where: short stacking energy: -133.352 Base-Backbone interact. energy: -0.136 local terms energy: -122.229618 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -381.163874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.917383 (E_RNA) where: Base-Base interactions energy: -285.810 where: short stacking energy: -102.962 Base-Backbone interact. energy: -1.252 local terms energy: -105.040713 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 10.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -445.415288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.415288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.207660 (E_RNA) where: Base-Base interactions energy: -337.082 where: short stacking energy: -131.941 Base-Backbone interact. energy: -0.325 local terms energy: -125.800830 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 17.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -390.561257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.561257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.175577 (E_RNA) where: Base-Base interactions energy: -283.966 where: short stacking energy: -103.101 Base-Backbone interact. energy: -0.662 local terms energy: -112.627642 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -397.097799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.097799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.338594 (E_RNA) where: Base-Base interactions energy: -307.146 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.317 local terms energy: -99.932716 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -360.393392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.393392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.598311 (E_RNA) where: Base-Base interactions energy: -277.881 where: short stacking energy: -114.388 Base-Backbone interact. energy: 1.556 local terms energy: -113.273903 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 29.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -298.204298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.204298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.734986 (E_RNA) where: Base-Base interactions energy: -208.488 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.274 local terms energy: -103.973139 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 14.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -475.881863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.881863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.688701 (E_RNA) where: Base-Base interactions energy: -349.750 where: short stacking energy: -128.801 Base-Backbone interact. energy: -0.722 local terms energy: -130.216334 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -449.657848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.657848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.219073 (E_RNA) where: Base-Base interactions energy: -330.725 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.268 local terms energy: -127.231172 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -470.003546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.003546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.472200 (E_RNA) where: Base-Base interactions energy: -338.408 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.239 local terms energy: -137.825363 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -394.684972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.684972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.295223 (E_RNA) where: Base-Base interactions energy: -279.462 where: short stacking energy: -109.446 Base-Backbone interact. energy: -0.029 local terms energy: -123.803947 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 8.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -442.346620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.346620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.434652 (E_RNA) where: Base-Base interactions energy: -335.961 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.138 local terms energy: -124.336233 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 18.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -384.866360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.866360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.349337 (E_RNA) where: Base-Base interactions energy: -284.803 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.805 local terms energy: -107.741119 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -415.027387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.027387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.033178 (E_RNA) where: Base-Base interactions energy: -304.496 where: short stacking energy: -113.576 Base-Backbone interact. energy: -0.244 local terms energy: -121.293863 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 11.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -374.433015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.433015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.564398 (E_RNA) where: Base-Base interactions energy: -274.436 where: short stacking energy: -104.051 Base-Backbone interact. energy: 1.558 local terms energy: -114.907560 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 13.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -401.315135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.315135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.043392 (E_RNA) where: Base-Base interactions energy: -309.917 where: short stacking energy: -120.857 Base-Backbone interact. energy: 0.869 local terms energy: -103.995783 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 11.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -339.330633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.330633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.520047 (E_RNA) where: Base-Base interactions energy: -254.002 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.744 local terms energy: -97.609123 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -1.669 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 11.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -481.215720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.215720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.912060 (E_RNA) where: Base-Base interactions energy: -342.815 where: short stacking energy: -138.225 Base-Backbone interact. energy: -0.038 local terms energy: -144.112852 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.329919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.329919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.521320 (E_RNA) where: Base-Base interactions energy: -344.906 where: short stacking energy: -124.776 Base-Backbone interact. energy: -0.003 local terms energy: -134.612400 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -472.755722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.755722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.374230 (E_RNA) where: Base-Base interactions energy: -341.895 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.267 local terms energy: -140.211657 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -480.267321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.267321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.808225 (E_RNA) where: Base-Base interactions energy: -351.584 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.293 local terms energy: -147.931661 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 19.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -387.592138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.592138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.579880 (E_RNA) where: Base-Base interactions energy: -285.238 where: short stacking energy: -111.475 Base-Backbone interact. energy: -0.054 local terms energy: -116.287660 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 13.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -440.815694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.815694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029798 (E_RNA) where: Base-Base interactions energy: -329.237 where: short stacking energy: -124.675 Base-Backbone interact. energy: 0.157 local terms energy: -119.169756 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -481.544096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.544096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.552601 (E_RNA) where: Base-Base interactions energy: -351.742 where: short stacking energy: -131.645 Base-Backbone interact. energy: -0.234 local terms energy: -133.576798 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -417.980579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.980579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.953898 (E_RNA) where: Base-Base interactions energy: -296.720 where: short stacking energy: -110.641 Base-Backbone interact. energy: -0.686 local terms energy: -132.548207 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 11.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -373.390679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.390679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.846344 (E_RNA) where: Base-Base interactions energy: -269.336 where: short stacking energy: -107.011 Base-Backbone interact. energy: 1.875 local terms energy: -121.385293 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 15.456 (S_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: 7 Temperature: 1.350000 Total energy: -373.466170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.466170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.394885 (E_RNA) where: Base-Base interactions energy: -295.139 where: short stacking energy: -105.575 Base-Backbone interact. energy: 0.908 local terms energy: -91.163917 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 11.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -502.731009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.731009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.356675 (E_RNA) where: Base-Base interactions energy: -365.817 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.376 local terms energy: -142.227722 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -500.394514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.394514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.879937 (E_RNA) where: Base-Base interactions energy: -366.381 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.011 local terms energy: -139.488332 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -484.460824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.460824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.817931 (E_RNA) where: Base-Base interactions energy: -356.924 where: short stacking energy: -125.364 Base-Backbone interact. energy: -0.451 local terms energy: -137.443147 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -485.335510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.335510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.227201 (E_RNA) where: Base-Base interactions energy: -349.917 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.508 local terms energy: -148.802220 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 13.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -465.568578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.568578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.430749 (E_RNA) where: Base-Base interactions energy: -356.577 where: short stacking energy: -141.871 Base-Backbone interact. energy: -1.096 local terms energy: -114.757458 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -394.003976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.003976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.608423 (E_RNA) where: Base-Base interactions energy: -290.380 where: short stacking energy: -103.575 Base-Backbone interact. energy: -0.535 local terms energy: -119.557220 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -494.797661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.797661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.553602 (E_RNA) where: Base-Base interactions energy: -355.991 where: short stacking energy: -137.969 Base-Backbone interact. energy: -0.517 local terms energy: -144.045359 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -472.613627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.613627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.054070 (E_RNA) where: Base-Base interactions energy: -357.583 where: short stacking energy: -137.102 Base-Backbone interact. energy: 1.222 local terms energy: -130.693095 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 14.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -406.406564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.406564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.100693 (E_RNA) where: Base-Base interactions energy: -298.522 where: short stacking energy: -112.672 Base-Backbone interact. energy: -0.963 local terms energy: -122.748264 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 15.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -399.702357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.702357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.082743 (E_RNA) where: Base-Base interactions energy: -280.493 where: short stacking energy: -105.021 Base-Backbone interact. energy: -0.041 local terms energy: -125.549486 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -514.474580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.474580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.030062 (E_RNA) where: Base-Base interactions energy: -378.546 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.454 local terms energy: -142.030214 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -519.229175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.229175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.037203 (E_RNA) where: Base-Base interactions energy: -374.797 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.080 local terms energy: -153.159486 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -502.351474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.351474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.910354 (E_RNA) where: Base-Base interactions energy: -368.527 where: short stacking energy: -143.362 Base-Backbone interact. energy: -0.009 local terms energy: -136.374729 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -487.499355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.499355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.085521 (E_RNA) where: Base-Base interactions energy: -354.241 where: short stacking energy: -132.069 Base-Backbone interact. energy: -0.178 local terms energy: -142.990232 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -477.348146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.348146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.181255 (E_RNA) where: Base-Base interactions energy: -350.626 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.444 local terms energy: -141.111693 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 14.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -500.632480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.632480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.753746 (E_RNA) where: Base-Base interactions energy: -362.626 where: short stacking energy: -134.361 Base-Backbone interact. energy: -0.333 local terms energy: -140.794845 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -389.758776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.758776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.671949 (E_RNA) where: Base-Base interactions energy: -288.119 where: short stacking energy: -103.210 Base-Backbone interact. energy: 1.623 local terms energy: -115.176432 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 11.913 (S_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: 9 Temperature: 1.250000 Total energy: -437.524696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.524696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.333581 (E_RNA) where: Base-Base interactions energy: -338.719 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.196 local terms energy: -110.418770 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 11.809 (S_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: 9 Temperature: 1.300000 Total energy: -397.024194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.024194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.647914 (E_RNA) where: Base-Base interactions energy: -298.826 where: short stacking energy: -113.767 Base-Backbone interact. energy: 0.557 local terms energy: -109.075637 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -414.598323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.598323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.359788 (E_RNA) where: Base-Base interactions energy: -313.899 where: short stacking energy: -119.312 Base-Backbone interact. energy: 1.751 local terms energy: -112.211208 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 9.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -512.229233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.229233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.505248 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -139.178 Base-Backbone interact. energy: -0.459 local terms energy: -146.901651 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -523.418147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.418147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869206 (E_RNA) where: Base-Base interactions energy: -376.932 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.197 local terms energy: -153.740735 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -509.569518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.569518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305332 (E_RNA) where: Base-Base interactions energy: -375.885 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.002 local terms energy: -137.658414 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -497.686168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.686168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.453807 (E_RNA) where: Base-Base interactions energy: -364.067 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.081 local terms energy: -138.306290 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 4.768 (S_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: 10 Temperature: 1.100000 Total energy: -502.338664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.338664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108133 (E_RNA) where: Base-Base interactions energy: -366.065 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.748 local terms energy: -138.295320 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 2.769 (S_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: 10 Temperature: 1.150000 Total energy: -441.962469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.962469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.611975 (E_RNA) where: Base-Base interactions energy: -320.821 where: short stacking energy: -131.383 Base-Backbone interact. energy: 0.004 local terms energy: -138.794302 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 17.650 (S_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: 10 Temperature: 1.200000 Total energy: -439.483871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.483871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.684507 (E_RNA) where: Base-Base interactions energy: -325.127 where: short stacking energy: -124.876 Base-Backbone interact. energy: -0.037 local terms energy: -127.520870 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 13.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -373.020859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.020859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.855319 (E_RNA) where: Base-Base interactions energy: -267.536 where: short stacking energy: -104.871 Base-Backbone interact. energy: 3.382 local terms energy: -121.700947 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 12.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -444.648187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.648187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.319335 (E_RNA) where: Base-Base interactions energy: -332.914 where: short stacking energy: -124.446 Base-Backbone interact. energy: 0.766 local terms energy: -116.172243 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -407.938265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.938265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.386701 (E_RNA) where: Base-Base interactions energy: -303.725 where: short stacking energy: -115.170 Base-Backbone interact. energy: -1.063 local terms energy: -108.597815 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -504.730637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.730637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.328884 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -136.660 Base-Backbone interact. energy: 0.301 local terms energy: -141.385092 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 6.598 (S_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: 11 Temperature: 0.950000 Total energy: -521.538008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.538008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.545307 (E_RNA) where: Base-Base interactions energy: -377.181 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.003 local terms energy: -148.469230 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -523.450254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.450254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.396607 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.086 local terms energy: -151.242358 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -510.020826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.020826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.609894 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.020 local terms energy: -144.087543 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -512.502836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.502836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.927028 (E_RNA) where: Base-Base interactions energy: -373.709 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.272 local terms energy: -140.946544 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -455.540018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.540018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.220048 (E_RNA) where: Base-Base interactions energy: -335.162 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.530 local terms energy: -137.527273 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 17.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -431.823558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.823558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.775716 (E_RNA) where: Base-Base interactions energy: -332.605 where: short stacking energy: -130.186 Base-Backbone interact. energy: 0.684 local terms energy: -115.853920 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -10.515 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 15.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -456.694591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.694591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.388665 (E_RNA) where: Base-Base interactions energy: -334.391 where: short stacking energy: -116.458 Base-Backbone interact. energy: 0.421 local terms energy: -125.418792 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -352.746132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.746132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.219295 (E_RNA) where: Base-Base interactions energy: -274.830 where: short stacking energy: -105.606 Base-Backbone interact. energy: -0.237 local terms energy: -99.152427 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 21.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -416.371983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.371983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.431155 (E_RNA) where: Base-Base interactions energy: -300.866 where: short stacking energy: -112.505 Base-Backbone interact. energy: -1.085 local terms energy: -125.418926 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 10.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -533.216461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.216461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.273159 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.002 local terms energy: -144.383814 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -501.020625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.020625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.250336 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -130.462 Base-Backbone interact. energy: 2.212 local terms energy: -142.428466 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -524.445766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.445766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.275038 (E_RNA) where: Base-Base interactions energy: -375.954 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.006 local terms energy: -154.314943 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -515.331261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.331261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.256390 (E_RNA) where: Base-Base interactions energy: -382.393 where: short stacking energy: -143.119 Base-Backbone interact. energy: -0.199 local terms energy: -136.663897 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -519.224896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.224896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.191025 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -143.381 Base-Backbone interact. energy: -0.415 local terms energy: -133.978664 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -453.248073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.248073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.590958 (E_RNA) where: Base-Base interactions energy: -334.398 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.686 local terms energy: -134.506617 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 16.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -467.327089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.327089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.835638 (E_RNA) where: Base-Base interactions energy: -331.657 where: short stacking energy: -125.561 Base-Backbone interact. energy: -0.052 local terms energy: -138.126078 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -428.117682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.117682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.583812 (E_RNA) where: Base-Base interactions energy: -314.198 where: short stacking energy: -124.648 Base-Backbone interact. energy: -0.043 local terms energy: -130.342622 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 16.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -436.837119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.837119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.236265 (E_RNA) where: Base-Base interactions energy: -329.400 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.366 local terms energy: -116.381769 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -329.818589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.818589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.747807 (E_RNA) where: Base-Base interactions energy: -245.573 where: short stacking energy: -98.573 Base-Backbone interact. energy: -0.797 local terms energy: -95.378405 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 11.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -548.025589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.025589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.109241 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.050 local terms energy: -155.998536 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -526.243806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.243806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.624032 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.015 local terms energy: -149.160148 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -487.384326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.384326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.269218 (E_RNA) where: Base-Base interactions energy: -365.768 where: short stacking energy: -137.458 Base-Backbone interact. energy: -0.321 local terms energy: -128.180860 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 6.885 (S_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: 13 Temperature: 1.050000 Total energy: -533.844718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.844718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.179585 (E_RNA) where: Base-Base interactions energy: -394.948 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.443 local terms energy: -140.788740 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -527.338295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.338295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.302504 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -153.565 Base-Backbone interact. energy: -0.758 local terms energy: -130.702850 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -478.604444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.604444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.949943 (E_RNA) where: Base-Base interactions energy: -347.197 where: short stacking energy: -130.498 Base-Backbone interact. energy: -0.054 local terms energy: -134.698349 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -439.998625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.998625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.670805 (E_RNA) where: Base-Base interactions energy: -327.527 where: short stacking energy: -128.949 Base-Backbone interact. energy: 0.169 local terms energy: -129.312548 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 16.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -465.404323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.404323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.229436 (E_RNA) where: Base-Base interactions energy: -347.248 where: short stacking energy: -123.019 Base-Backbone interact. energy: -2.090 local terms energy: -124.664753 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 7.825 (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: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -418.670884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.670884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.374789 (E_RNA) where: Base-Base interactions energy: -316.738 where: short stacking energy: -114.817 Base-Backbone interact. energy: 0.112 local terms energy: -113.748751 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 11.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -336.473336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.473336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.893895 (E_RNA) where: Base-Base interactions energy: -255.664 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.783 local terms energy: -101.446556 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 21.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -537.475249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.475249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.428798 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -146.948 Base-Backbone interact. energy: 0.120 local terms energy: -150.500761 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -537.173128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.173128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.467162 (E_RNA) where: Base-Base interactions energy: -387.450 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.014 local terms energy: -153.003403 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -551.186474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.186474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.590711 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.740 local terms energy: -149.118613 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -466.784406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.784406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.380092 (E_RNA) where: Base-Base interactions energy: -337.571 where: short stacking energy: -122.623 Base-Backbone interact. energy: -0.433 local terms energy: -135.376216 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 6.596 (S_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: -550.988368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.988368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.344231 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.002 local terms energy: -147.899073 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -472.820607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.820607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.182594 (E_RNA) where: Base-Base interactions energy: -352.484 where: short stacking energy: -126.544 Base-Backbone interact. energy: 0.606 local terms energy: -122.304153 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -477.556925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.556925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.881459 (E_RNA) where: Base-Base interactions energy: -351.256 where: short stacking energy: -121.712 Base-Backbone interact. energy: 0.318 local terms energy: -128.943464 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -423.386016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.386016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.516030 (E_RNA) where: Base-Base interactions energy: -321.031 where: short stacking energy: -132.349 Base-Backbone interact. energy: -0.537 local terms energy: -124.948328 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 23.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -414.699893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.699893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.364429 (E_RNA) where: Base-Base interactions energy: -300.055 where: short stacking energy: -114.818 Base-Backbone interact. energy: -0.548 local terms energy: -123.761763 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -351.618173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.618173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.356527 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -91.889 Base-Backbone interact. energy: -0.115 local terms energy: -110.678306 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 9.738 (S_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: 15 Temperature: 0.900000 Total energy: -542.148684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.148684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.417581 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.041 local terms energy: -158.405169 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 10.269 (S_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: 15 Temperature: 0.950000 Total energy: -546.445200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.445200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.419771 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.704 local terms energy: -150.162978 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -524.659390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.659390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.054513 (E_RNA) where: Base-Base interactions energy: -382.405 where: short stacking energy: -145.404 Base-Backbone interact. energy: -0.003 local terms energy: -143.646267 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -558.644491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.880064 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.149 local terms energy: -152.235595 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -457.894171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.894171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.423801 (E_RNA) where: Base-Base interactions energy: -330.397 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.817 local terms energy: -137.209665 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 10.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -472.406843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.406843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.037342 (E_RNA) where: Base-Base interactions energy: -348.539 where: short stacking energy: -128.876 Base-Backbone interact. energy: -1.342 local terms energy: -129.156727 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -471.695061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.695061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.582125 (E_RNA) where: Base-Base interactions energy: -345.669 where: short stacking energy: -127.747 Base-Backbone interact. energy: -0.015 local terms energy: -127.897689 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -429.953988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.953988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.380291 (E_RNA) where: Base-Base interactions energy: -310.797 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.533 local terms energy: -133.386750 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 14.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -425.976394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.976394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.128437 (E_RNA) where: Base-Base interactions energy: -323.553 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.026 local terms energy: -115.550152 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 13.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -370.695759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.695759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.598266 (E_RNA) where: Base-Base interactions energy: -265.627 where: short stacking energy: -112.206 Base-Backbone interact. energy: -0.393 local terms energy: -115.578580 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 10.903 (S_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: 16 Temperature: 0.900000 Total energy: -560.185016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.185016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.381519 (E_RNA) where: Base-Base interactions energy: -408.774 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.049 local terms energy: -151.558018 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -540.039482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.039482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.157259 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.259 local terms energy: -160.753952 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -571.966869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220102 (E_RNA) where: Base-Base interactions energy: -425.445 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.002 local terms energy: -146.772689 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -546.279131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.279131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.297987 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.005 local terms energy: -152.522261 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -501.873205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.873205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.183832 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -137.134 Base-Backbone interact. energy: -1.103 local terms energy: -139.123780 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -436.216829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.216829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.853032 (E_RNA) where: Base-Base interactions energy: -319.160 where: short stacking energy: -127.683 Base-Backbone interact. energy: 1.282 local terms energy: -126.974807 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -472.535707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.535707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.108786 (E_RNA) where: Base-Base interactions energy: -343.929 where: short stacking energy: -125.510 Base-Backbone interact. energy: 0.529 local terms energy: -132.707995 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -444.040772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.040772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.633544 (E_RNA) where: Base-Base interactions energy: -331.937 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.597 local terms energy: -127.099347 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 15.593 (S_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: 16 Temperature: 1.300000 Total energy: -392.837512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.837512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.088186 (E_RNA) where: Base-Base interactions energy: -282.075 where: short stacking energy: -98.943 Base-Backbone interact. energy: -1.166 local terms energy: -119.847340 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -447.167341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.167341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.026345 (E_RNA) where: Base-Base interactions energy: -335.012 where: short stacking energy: -118.466 Base-Backbone interact. energy: 0.373 local terms energy: -119.387824 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -583.984469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.984469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.138030 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -162.876 Base-Backbone interact. energy: 0.774 local terms energy: -149.892770 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -586.188110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.188110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.297137 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.002 local terms energy: -154.264280 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -532.224998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.224998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.342879 (E_RNA) where: Base-Base interactions energy: -383.412 where: short stacking energy: -148.673 Base-Backbone interact. energy: -0.001 local terms energy: -157.010790 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -544.718389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.718389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.351508 (E_RNA) where: Base-Base interactions energy: -397.462 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.104 local terms energy: -148.785283 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -509.896197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.896197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.546179 (E_RNA) where: Base-Base interactions energy: -373.653 where: short stacking energy: -139.796 Base-Backbone interact. energy: -1.434 local terms energy: -137.459447 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -480.162874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.162874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.209871 (E_RNA) where: Base-Base interactions energy: -347.503 where: short stacking energy: -132.841 Base-Backbone interact. energy: 1.608 local terms energy: -136.315443 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 2.047 (S_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: 17 Temperature: 1.200000 Total energy: -439.972737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.972737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.580164 (E_RNA) where: Base-Base interactions energy: -331.416 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.619 local terms energy: -121.856912 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 13.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -421.548393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.548393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.316410 (E_RNA) where: Base-Base interactions energy: -313.451 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.921 local terms energy: -120.943616 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 13.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -419.960750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.960750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.615419 (E_RNA) where: Base-Base interactions energy: -309.810 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.560 local terms energy: -122.244799 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 12.655 (S_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: -463.022574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.022574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.615737 (E_RNA) where: Base-Base interactions energy: -345.421 where: short stacking energy: -138.978 Base-Backbone interact. energy: 1.996 local terms energy: -121.190433 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -589.193729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.193729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.289254 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.077 local terms energy: -157.073430 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -569.944857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.944857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609248 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -158.393 Base-Backbone interact. energy: 1.808 local terms energy: -155.957961 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -570.690706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.690706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562152 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.246 local terms energy: -165.048948 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -525.438622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.438622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.886018 (E_RNA) where: Base-Base interactions energy: -380.655 where: short stacking energy: -141.290 Base-Backbone interact. energy: -0.003 local terms energy: -152.227639 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -505.507560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.507560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.921308 (E_RNA) where: Base-Base interactions energy: -372.916 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.920 local terms energy: -134.085375 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -485.536455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.536455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.373696 (E_RNA) where: Base-Base interactions energy: -366.848 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.124 local terms energy: -120.401599 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -428.035044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.035044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.696412 (E_RNA) where: Base-Base interactions energy: -320.279 where: short stacking energy: -124.640 Base-Backbone interact. energy: -1.486 local terms energy: -114.931327 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 8.661 (S_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: 18 Temperature: 1.250000 Total energy: -414.906525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.906525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.068227 (E_RNA) where: Base-Base interactions energy: -299.859 where: short stacking energy: -112.273 Base-Backbone interact. energy: 0.032 local terms energy: -125.241514 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 10.162 (S_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: -481.688433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.688433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.781553 (E_RNA) where: Base-Base interactions energy: -356.446 where: short stacking energy: -133.116 Base-Backbone interact. energy: 0.014 local terms energy: -127.349399 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -411.804745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.804745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.989788 (E_RNA) where: Base-Base interactions energy: -292.399 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.322 local terms energy: -134.268218 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 15.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -593.061936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259886 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.005 local terms energy: -162.763633 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -580.667265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.667265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.959704 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -156.163 Base-Backbone interact. energy: 0.537 local terms energy: -154.144315 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -592.354876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436719 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -167.487 Base-Backbone interact. energy: 0.750 local terms energy: -163.355364 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -529.159915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.159915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.792704 (E_RNA) where: Base-Base interactions energy: -383.541 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.579 local terms energy: -155.672912 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -511.697680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.697680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167643 (E_RNA) where: Base-Base interactions energy: -379.327 where: short stacking energy: -143.271 Base-Backbone interact. energy: 0.008 local terms energy: -135.272230 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -481.882434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.216748 (E_RNA) where: Base-Base interactions energy: -348.980 where: short stacking energy: -134.012 Base-Backbone interact. energy: 3.024 local terms energy: -138.260702 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -458.991369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.991369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.182191 (E_RNA) where: Base-Base interactions energy: -347.271 where: short stacking energy: -131.062 Base-Backbone interact. energy: 0.688 local terms energy: -122.598489 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -474.994898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.994898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.058267 (E_RNA) where: Base-Base interactions energy: -355.347 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.119 local terms energy: -120.591427 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -418.574838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.574838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.825637 (E_RNA) where: Base-Base interactions energy: -308.760 where: short stacking energy: -122.933 Base-Backbone interact. energy: 5.697 local terms energy: -127.762540 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 12.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -417.456717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.456717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.672478 (E_RNA) where: Base-Base interactions energy: -297.556 where: short stacking energy: -126.285 Base-Backbone interact. energy: -0.819 local terms energy: -140.613533 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 21.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -571.717289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.717289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.122912 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -158.219 Base-Backbone interact. energy: 0.155 local terms energy: -147.681580 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -592.170169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.170169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.344130 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.028 local terms energy: -154.630080 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -587.403732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.713984 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.163 local terms energy: -161.449706 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -528.143083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.143083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.757792 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.001 local terms energy: -150.095994 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -498.698932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.698932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.090966 (E_RNA) where: Base-Base interactions energy: -368.106 where: short stacking energy: -135.639 Base-Backbone interact. energy: 0.052 local terms energy: -136.036593 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -485.434645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.434645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662258 (E_RNA) where: Base-Base interactions energy: -354.262 where: short stacking energy: -130.941 Base-Backbone interact. energy: 6.820 local terms energy: -141.219840 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -494.516829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.516829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.154585 (E_RNA) where: Base-Base interactions energy: -367.567 where: short stacking energy: -136.190 Base-Backbone interact. energy: 1.544 local terms energy: -130.132393 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -453.529884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.529884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.349240 (E_RNA) where: Base-Base interactions energy: -331.935 where: short stacking energy: -125.662 Base-Backbone interact. energy: -1.006 local terms energy: -127.407747 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -434.641422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.641422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.481533 (E_RNA) where: Base-Base interactions energy: -324.750 where: short stacking energy: -125.148 Base-Backbone interact. energy: 0.423 local terms energy: -124.154423 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 13.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -378.704113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.704113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.096135 (E_RNA) where: Base-Base interactions energy: -279.833 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.206 local terms energy: -109.260292 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -577.271470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.271470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.339471 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.387 local terms energy: -156.928296 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -585.845197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.845197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.257957 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.001 local terms energy: -154.955543 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -586.191301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.191301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407156 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.001 local terms energy: -161.474220 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -525.590500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.590500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.743088 (E_RNA) where: Base-Base interactions energy: -385.846 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.243 local terms energy: -149.653423 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -502.863265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.863265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.959593 (E_RNA) where: Base-Base interactions energy: -373.563 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.816 local terms energy: -130.581165 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -499.155240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.155240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.430563 (E_RNA) where: Base-Base interactions energy: -365.941 where: short stacking energy: -128.495 Base-Backbone interact. energy: -0.158 local terms energy: -134.331601 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -472.599642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.599642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.336850 (E_RNA) where: Base-Base interactions energy: -344.420 where: short stacking energy: -126.728 Base-Backbone interact. energy: 0.780 local terms energy: -135.696728 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -418.281711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.281711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.162623 (E_RNA) where: Base-Base interactions energy: -308.584 where: short stacking energy: -123.632 Base-Backbone interact. energy: -0.228 local terms energy: -124.350313 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 14.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -440.386986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.386986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.674038 (E_RNA) where: Base-Base interactions energy: -332.206 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.502 local terms energy: -116.966498 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -384.292202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.292202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.376631 (E_RNA) where: Base-Base interactions energy: -290.285 where: short stacking energy: -110.034 Base-Backbone interact. energy: -1.073 local terms energy: -102.019149 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 9.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -600.321814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454201 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.002 local terms energy: -166.553410 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -575.471513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.620048 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.430 local terms energy: -154.993806 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -583.441905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.441905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.541688 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.003 local terms energy: -155.671793 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -524.673504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.673504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059655 (E_RNA) where: Base-Base interactions energy: -391.899 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.033 local terms energy: -142.127149 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 9.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -498.819185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.819185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.547269 (E_RNA) where: Base-Base interactions energy: -353.244 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.424 local terms energy: -147.879194 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -505.062466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.062466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.727764 (E_RNA) where: Base-Base interactions energy: -376.817 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.728 local terms energy: -128.182937 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -485.453247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.453247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.465500 (E_RNA) where: Base-Base interactions energy: -348.205 where: short stacking energy: -122.713 Base-Backbone interact. energy: -0.077 local terms energy: -139.183205 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -432.602359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.602359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.251023 (E_RNA) where: Base-Base interactions energy: -331.478 where: short stacking energy: -123.834 Base-Backbone interact. energy: -1.055 local terms energy: -108.717130 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 8.649 (S_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: 22 Temperature: 1.300000 Total energy: -457.876603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.876603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.511409 (E_RNA) where: Base-Base interactions energy: -332.661 where: short stacking energy: -132.899 Base-Backbone interact. energy: -0.775 local terms energy: -131.075240 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 6.635 (S_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: -409.055797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.055797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.072469 (E_RNA) where: Base-Base interactions energy: -320.236 where: short stacking energy: -121.576 Base-Backbone interact. energy: -0.217 local terms energy: -101.639867 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -604.492320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.492320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740164 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.001 local terms energy: -164.677233 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -597.282303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.282303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.444773 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.001 local terms energy: -162.933101 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -562.902200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.902200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164483 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.333 local terms energy: -156.603699 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -533.104743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.104743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.155064 (E_RNA) where: Base-Base interactions energy: -391.845 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.000 local terms energy: -150.309378 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 9.050 (S_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: 23 Temperature: 1.100000 Total energy: -498.479076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.479076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.371024 (E_RNA) where: Base-Base interactions energy: -366.606 where: short stacking energy: -139.785 Base-Backbone interact. energy: 0.377 local terms energy: -135.141741 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -516.011354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.011354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.745249 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -142.861 Base-Backbone interact. energy: 6.049 local terms energy: -134.086632 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -493.655095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.655095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.207594 (E_RNA) where: Base-Base interactions energy: -365.390 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.179 local terms energy: -129.638181 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -476.626597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.626597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.479408 (E_RNA) where: Base-Base interactions energy: -350.439 where: short stacking energy: -131.796 Base-Backbone interact. energy: 0.528 local terms energy: -130.568391 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 3.853 (S_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: -444.829259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.829259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.989205 (E_RNA) where: Base-Base interactions energy: -335.221 where: short stacking energy: -126.381 Base-Backbone interact. energy: 0.932 local terms energy: -123.988149 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 13.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -455.358896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.358896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.501613 (E_RNA) where: Base-Base interactions energy: -330.669 where: short stacking energy: -121.630 Base-Backbone interact. energy: -0.220 local terms energy: -131.612749 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -603.483102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.483102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.765048 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.000 local terms energy: -166.283805 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -593.573898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.573898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701632 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.001 local terms energy: -161.979490 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -554.532361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.532361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671376 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.606 local terms energy: -147.440844 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -529.917370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.917370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.927699 (E_RNA) where: Base-Base interactions energy: -387.371 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.615 local terms energy: -151.941539 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 10.010 (S_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: 24 Temperature: 1.100000 Total energy: -523.108247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.108247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.035762 (E_RNA) where: Base-Base interactions energy: -382.143 where: short stacking energy: -141.269 Base-Backbone interact. energy: -1.777 local terms energy: -143.115343 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -491.995693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.995693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.130409 (E_RNA) where: Base-Base interactions energy: -362.294 where: short stacking energy: -133.526 Base-Backbone interact. energy: 3.348 local terms energy: -136.183850 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -491.868421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.868421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.797902 (E_RNA) where: Base-Base interactions energy: -363.456 where: short stacking energy: -141.807 Base-Backbone interact. energy: -0.028 local terms energy: -131.314647 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 2.929 (S_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: 24 Temperature: 1.250000 Total energy: -466.939870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.939870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.099426 (E_RNA) where: Base-Base interactions energy: -338.452 where: short stacking energy: -131.939 Base-Backbone interact. energy: 0.098 local terms energy: -130.745035 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -439.297951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.297951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.110552 (E_RNA) where: Base-Base interactions energy: -330.987 where: short stacking energy: -130.768 Base-Backbone interact. energy: -0.482 local terms energy: -126.784781 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 17.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -454.377458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.377458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.999375 (E_RNA) where: Base-Base interactions energy: -336.364 where: short stacking energy: -126.592 Base-Backbone interact. energy: 0.119 local terms energy: -125.782321 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -594.830591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.830591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.936976 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.003 local terms energy: -159.329242 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -584.706395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.706395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.124207 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.001 local terms energy: -149.630108 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -558.185697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.185697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.858650 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -155.343 Base-Backbone interact. energy: -1.194 local terms energy: -152.088929 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -537.786394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.786394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.165107 (E_RNA) where: Base-Base interactions energy: -399.981 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.015 local terms energy: -145.169523 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -507.168783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.168783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522697 (E_RNA) where: Base-Base interactions energy: -389.544 where: short stacking energy: -144.056 Base-Backbone interact. energy: 8.106 local terms energy: -130.084745 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -504.424729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.424729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.493855 (E_RNA) where: Base-Base interactions energy: -367.370 where: short stacking energy: -138.983 Base-Backbone interact. energy: 0.493 local terms energy: -141.616659 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -505.047014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.600665 (E_RNA) where: Base-Base interactions energy: -373.147 where: short stacking energy: -131.767 Base-Backbone interact. energy: -0.087 local terms energy: -132.366680 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -492.939538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.939538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.062118 (E_RNA) where: Base-Base interactions energy: -365.072 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.813 local terms energy: -128.176756 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -438.938677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.938677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.933068 (E_RNA) where: Base-Base interactions energy: -334.693 where: short stacking energy: -126.116 Base-Backbone interact. energy: -1.248 local terms energy: -114.992332 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 11.994 (S_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: -455.855641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.855641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.330914 (E_RNA) where: Base-Base interactions energy: -347.087 where: short stacking energy: -130.166 Base-Backbone interact. energy: -0.612 local terms energy: -112.631812 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -586.757081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.757081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.104253 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.002 local terms energy: -161.139643 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -596.787824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.787824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.995778 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.001 local terms energy: -162.414089 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -557.312278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.780422 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.383 local terms energy: -139.256935 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -44.727 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -527.649567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.649567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.114982 (E_RNA) where: Base-Base interactions energy: -396.090 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.011 local terms energy: -137.014660 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -525.381327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.381327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.853910 (E_RNA) where: Base-Base interactions energy: -379.767 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.249 local terms energy: -147.838020 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -482.368193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.368193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.224648 (E_RNA) where: Base-Base interactions energy: -354.920 where: short stacking energy: -132.771 Base-Backbone interact. energy: 6.773 local terms energy: -140.078251 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -491.180272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.180272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.609509 (E_RNA) where: Base-Base interactions energy: -362.234 where: short stacking energy: -133.981 Base-Backbone interact. energy: 3.653 local terms energy: -134.028985 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -498.079647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.079647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.290399 (E_RNA) where: Base-Base interactions energy: -386.046 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.651 local terms energy: -112.593407 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -463.600865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.600865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.011607 (E_RNA) where: Base-Base interactions energy: -345.316 where: short stacking energy: -127.554 Base-Backbone interact. energy: -0.675 local terms energy: -124.021210 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -425.958675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.958675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.309885 (E_RNA) where: Base-Base interactions energy: -312.042 where: short stacking energy: -114.003 Base-Backbone interact. energy: -1.306 local terms energy: -126.060285 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 12.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -596.014349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.014349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252813 (E_RNA) where: Base-Base interactions energy: -434.870 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.013 local terms energy: -161.370066 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -599.433682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.433682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.700095 (E_RNA) where: Base-Base interactions energy: -439.690 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.044 local terms energy: -159.966802 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -564.982556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.982556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.552324 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.511 local terms energy: -148.205107 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -515.913582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.913582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.733999 (E_RNA) where: Base-Base interactions energy: -373.284 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.316 local terms energy: -145.134458 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -522.998477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.998477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.885126 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -152.656 Base-Backbone interact. energy: 0.085 local terms energy: -149.065270 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -508.942287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.942287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.827274 (E_RNA) where: Base-Base interactions energy: -374.520 where: short stacking energy: -132.892 Base-Backbone interact. energy: 0.331 local terms energy: -135.638864 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -478.274852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.274852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.598841 (E_RNA) where: Base-Base interactions energy: -357.775 where: short stacking energy: -127.473 Base-Backbone interact. energy: -0.493 local terms energy: -128.057482 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -498.255696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.255696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.279775 (E_RNA) where: Base-Base interactions energy: -377.216 where: short stacking energy: -137.175 Base-Backbone interact. energy: 2.306 local terms energy: -129.369163 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -402.130981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.130981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.238673 (E_RNA) where: Base-Base interactions energy: -291.302 where: short stacking energy: -113.003 Base-Backbone interact. energy: 1.346 local terms energy: -130.282922 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 18.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -433.500128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.500128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.017008 (E_RNA) where: Base-Base interactions energy: -325.605 where: short stacking energy: -121.830 Base-Backbone interact. energy: -0.789 local terms energy: -128.081830 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 17.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -605.364138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.364138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.394415 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.041 local terms energy: -168.988399 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -591.236083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.236083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350308 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.014 local terms energy: -156.664387 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -525.674419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.674419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.090693 (E_RNA) where: Base-Base interactions energy: -379.395 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.133 local terms energy: -147.562792 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -558.538901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.632885 (E_RNA) where: Base-Base interactions energy: -410.029 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.174 local terms energy: -148.429905 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -523.473490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.473490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.123059 (E_RNA) where: Base-Base interactions energy: -381.511 where: short stacking energy: -142.647 Base-Backbone interact. energy: 0.261 local terms energy: -143.872634 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -513.058412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.058412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.143998 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.007 local terms energy: -145.502416 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 7.086 (S_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: 28 Temperature: 1.200000 Total energy: -509.149301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.149301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.603582 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -135.960 Base-Backbone interact. energy: 0.839 local terms energy: -133.389844 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -473.241189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.241189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010929 (E_RNA) where: Base-Base interactions energy: -357.002 where: short stacking energy: -130.279 Base-Backbone interact. energy: 0.247 local terms energy: -118.255112 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -448.935648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.935648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.495724 (E_RNA) where: Base-Base interactions energy: -328.619 where: short stacking energy: -136.428 Base-Backbone interact. energy: -1.559 local terms energy: -131.567673 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 12.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -415.067731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.067731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.314082 (E_RNA) where: Base-Base interactions energy: -324.333 where: short stacking energy: -115.979 Base-Backbone interact. energy: 2.864 local terms energy: -101.845175 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -601.856904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.856904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.938114 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.003 local terms energy: -166.158069 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -593.853307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.995602 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.004 local terms energy: -161.768566 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -527.611063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.611063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.890963 (E_RNA) where: Base-Base interactions energy: -395.434 where: short stacking energy: -145.107 Base-Backbone interact. energy: 0.900 local terms energy: -133.356492 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -532.259055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.259055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.181127 (E_RNA) where: Base-Base interactions energy: -383.782 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.701 local terms energy: -148.698832 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -551.807082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.807082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985412 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.436 local terms energy: -131.982217 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -544.946473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.946473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901437 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -151.502 Base-Backbone interact. energy: 0.230 local terms energy: -166.351141 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 9.955 (S_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: 29 Temperature: 1.200000 Total energy: -509.696856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.696856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.678176 (E_RNA) where: Base-Base interactions energy: -373.325 where: short stacking energy: -142.673 Base-Backbone interact. energy: 0.929 local terms energy: -138.282663 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -471.442477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.442477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.729522 (E_RNA) where: Base-Base interactions energy: -350.442 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.534 local terms energy: -125.753565 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -450.005134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.005134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.403121 (E_RNA) where: Base-Base interactions energy: -324.671 where: short stacking energy: -130.119 Base-Backbone interact. energy: -1.119 local terms energy: -135.612656 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 11.398 (S_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: 29 Temperature: 1.350000 Total energy: -424.247921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.247921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.995964 (E_RNA) where: Base-Base interactions energy: -322.270 where: short stacking energy: -127.122 Base-Backbone interact. energy: 2.266 local terms energy: -115.992013 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 11.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -594.689533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930377 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.010 local terms energy: -170.314300 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -593.111435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.111435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.218606 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.002 local terms energy: -151.867270 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -549.878305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.878305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.249563 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -144.326 Base-Backbone interact. energy: 3.354 local terms energy: -158.516510 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -520.674919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.674919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794647 (E_RNA) where: Base-Base interactions energy: -383.428 where: short stacking energy: -140.484 Base-Backbone interact. energy: -0.006 local terms energy: -139.360842 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -537.353823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.353823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.070477 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -152.515 Base-Backbone interact. energy: -0.029 local terms energy: -152.175479 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -537.595221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.595221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.987473 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.148 local terms energy: -139.299858 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -514.812994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.812994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.363336 (E_RNA) where: Base-Base interactions energy: -388.192 where: short stacking energy: -143.432 Base-Backbone interact. energy: 6.692 local terms energy: -133.862554 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -471.227063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.227063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.436251 (E_RNA) where: Base-Base interactions energy: -361.333 where: short stacking energy: -131.631 Base-Backbone interact. energy: -0.617 local terms energy: -110.486046 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -445.536530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.536530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.702361 (E_RNA) where: Base-Base interactions energy: -338.601 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.951 local terms energy: -117.150367 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 11.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -422.052301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.052301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.947716 (E_RNA) where: Base-Base interactions energy: -301.492 where: short stacking energy: -114.373 Base-Backbone interact. energy: -0.546 local terms energy: -136.165184 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 15.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -609.384930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.384930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.443653 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -166.910 Base-Backbone interact. energy: 0.042 local terms energy: -173.277008 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -600.456185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.456185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712241 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.041 local terms energy: -164.985308 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -539.404178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.404178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.687905 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.184 local terms energy: -143.307020 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -556.292957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.292957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558228 (E_RNA) where: Base-Base interactions energy: -406.748 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.290 local terms energy: -155.519952 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -510.853596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.853596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.236812 (E_RNA) where: Base-Base interactions energy: -373.382 where: short stacking energy: -134.704 Base-Backbone interact. energy: 1.789 local terms energy: -140.644616 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 1.383 (S_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: 31 Temperature: 1.150000 Total energy: -534.526893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.526893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.482083 (E_RNA) where: Base-Base interactions energy: -387.501 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.379 local terms energy: -148.531531 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -506.597293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.597293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.377179 (E_RNA) where: Base-Base interactions energy: -364.489 where: short stacking energy: -140.009 Base-Backbone interact. energy: -0.508 local terms energy: -143.380101 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -456.969078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.969078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.563052 (E_RNA) where: Base-Base interactions energy: -343.662 where: short stacking energy: -124.001 Base-Backbone interact. energy: -0.585 local terms energy: -125.316231 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 12.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -472.735833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.735833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.385688 (E_RNA) where: Base-Base interactions energy: -361.844 where: short stacking energy: -128.652 Base-Backbone interact. energy: -0.493 local terms energy: -113.048708 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -432.831672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.831672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.297848 (E_RNA) where: Base-Base interactions energy: -312.378 where: short stacking energy: -129.843 Base-Backbone interact. energy: 2.538 local terms energy: -137.859594 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 14.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -604.958645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.958645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.264834 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.001 local terms energy: -170.706950 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -600.431997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479733 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.122 local terms energy: -166.695294 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -549.780284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.780284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210379 (E_RNA) where: Base-Base interactions energy: -404.050 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.001 local terms energy: -155.644116 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -530.519370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.519370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.617967 (E_RNA) where: Base-Base interactions energy: -388.966 where: short stacking energy: -139.609 Base-Backbone interact. energy: -0.582 local terms energy: -141.069596 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -549.469159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.692580 (E_RNA) where: Base-Base interactions energy: -407.574 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.329 local terms energy: -141.789565 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -496.092174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.092174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.716414 (E_RNA) where: Base-Base interactions energy: -367.539 where: short stacking energy: -137.716 Base-Backbone interact. energy: 0.281 local terms energy: -130.459359 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -471.235440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.235440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.974405 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -131.239 Base-Backbone interact. energy: -1.449 local terms energy: -112.575380 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -523.180489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.180489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767885 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -144.415 Base-Backbone interact. energy: 1.190 local terms energy: -143.207161 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -431.524491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.524491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.467642 (E_RNA) where: Base-Base interactions energy: -307.267 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.206 local terms energy: -129.995024 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -418.872959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.872959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.211774 (E_RNA) where: Base-Base interactions energy: -310.138 where: short stacking energy: -116.916 Base-Backbone interact. energy: 0.990 local terms energy: -121.064138 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 11.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -593.464382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.464382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628737 (E_RNA) where: Base-Base interactions energy: -423.612 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.165 local terms energy: -169.852570 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -595.791725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.791725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.073081 (E_RNA) where: Base-Base interactions energy: -432.963 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.025 local terms energy: -163.085455 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -552.992087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.992087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539091 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.084 local terms energy: -161.413523 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 7.547 (S_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: 33 Temperature: 1.050000 Total energy: -562.681159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046668 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.431 local terms energy: -148.608839 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -507.207218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.207218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.432811 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.037 local terms energy: -135.016192 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -507.646483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.646483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.307376 (E_RNA) where: Base-Base interactions energy: -374.444 where: short stacking energy: -138.879 Base-Backbone interact. energy: 0.268 local terms energy: -135.132237 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -486.330850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.330850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013024 (E_RNA) where: Base-Base interactions energy: -356.896 where: short stacking energy: -129.531 Base-Backbone interact. energy: -1.339 local terms energy: -133.777147 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -494.227422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.227422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.624694 (E_RNA) where: Base-Base interactions energy: -364.606 where: short stacking energy: -134.150 Base-Backbone interact. energy: -0.259 local terms energy: -132.760077 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -488.355928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.355928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.064746 (E_RNA) where: Base-Base interactions energy: -354.222 where: short stacking energy: -127.437 Base-Backbone interact. energy: 1.695 local terms energy: -136.537684 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -439.847235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.847235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.301146 (E_RNA) where: Base-Base interactions energy: -332.541 where: short stacking energy: -133.307 Base-Backbone interact. energy: 0.402 local terms energy: -122.162951 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 14.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -595.857614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.857614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.929124 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.001 local terms energy: -158.349853 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -597.680925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.680925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897010 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.009 local terms energy: -166.973050 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -571.586703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786383 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -158.795 Base-Backbone interact. energy: -0.558 local terms energy: -149.652022 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -546.443003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.443003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.433928 (E_RNA) where: Base-Base interactions energy: -393.618 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.004 local terms energy: -161.812070 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -518.466813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.466813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.308384 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -141.339 Base-Backbone interact. energy: 0.559 local terms energy: -142.851857 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -504.994124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.994124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077553 (E_RNA) where: Base-Base interactions energy: -365.013 where: short stacking energy: -128.479 Base-Backbone interact. energy: 3.932 local terms energy: -144.996505 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -501.006066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.006066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.221254 (E_RNA) where: Base-Base interactions energy: -360.724 where: short stacking energy: -132.610 Base-Backbone interact. energy: -0.752 local terms energy: -139.744933 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -474.087134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.087134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.072882 (E_RNA) where: Base-Base interactions energy: -356.566 where: short stacking energy: -130.792 Base-Backbone interact. energy: -2.030 local terms energy: -122.476867 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -446.873061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.873061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.092056 (E_RNA) where: Base-Base interactions energy: -340.949 where: short stacking energy: -131.465 Base-Backbone interact. energy: -1.185 local terms energy: -117.957966 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 13.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -457.885420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.885420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.433674 (E_RNA) where: Base-Base interactions energy: -344.368 where: short stacking energy: -127.163 Base-Backbone interact. energy: -0.974 local terms energy: -114.091359 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -595.879535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.965893 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.007 local terms energy: -160.233757 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -597.439803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.532431 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.003 local terms energy: -170.298401 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -558.861665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.861665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113396 (E_RNA) where: Base-Base interactions energy: -408.960 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.422 local terms energy: -149.731970 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -526.945885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.945885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.934428 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.006 local terms energy: -149.261601 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 1.989 (S_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: 35 Temperature: 1.100000 Total energy: -534.178839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.178839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.040195 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.001 local terms energy: -156.487237 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -515.841300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.841300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.552968 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.581 local terms energy: -128.453698 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -516.859293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.859293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.345582 (E_RNA) where: Base-Base interactions energy: -383.187 where: short stacking energy: -144.437 Base-Backbone interact. energy: 2.793 local terms energy: -136.952394 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -461.038414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.038414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.766265 (E_RNA) where: Base-Base interactions energy: -340.444 where: short stacking energy: -124.357 Base-Backbone interact. energy: -1.101 local terms energy: -126.220522 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -36.919 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -449.051163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.051163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.820348 (E_RNA) where: Base-Base interactions energy: -336.137 where: short stacking energy: -127.633 Base-Backbone interact. energy: -0.289 local terms energy: -122.416300 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -475.756663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.756663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.524023 (E_RNA) where: Base-Base interactions energy: -357.525 where: short stacking energy: -130.935 Base-Backbone interact. energy: -0.164 local terms energy: -118.834938 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -598.726733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955318 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.000 local terms energy: -159.460296 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -601.330013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.330013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.460142 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.004 local terms energy: -164.966551 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -564.022521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.022521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127195 (E_RNA) where: Base-Base interactions energy: -413.050 where: short stacking energy: -152.623 Base-Backbone interact. energy: -0.273 local terms energy: -150.803940 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -522.060440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.060440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.588328 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -141.431 Base-Backbone interact. energy: 0.129 local terms energy: -140.397685 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -508.838650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.838650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.400760 (E_RNA) where: Base-Base interactions energy: -378.588 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.158 local terms energy: -133.655459 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -520.779395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.779395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.778127 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.097 local terms energy: -132.910490 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -470.003755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.003755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.587275 (E_RNA) where: Base-Base interactions energy: -347.864 where: short stacking energy: -129.735 Base-Backbone interact. energy: -1.230 local terms energy: -124.493402 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -494.696370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.696370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.407044 (E_RNA) where: Base-Base interactions energy: -372.323 where: short stacking energy: -138.527 Base-Backbone interact. energy: 0.169 local terms energy: -123.252411 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -482.631703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.631703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.500210 (E_RNA) where: Base-Base interactions energy: -345.973 where: short stacking energy: -120.315 Base-Backbone interact. energy: -1.440 local terms energy: -139.087254 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -449.907649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.907649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.351078 (E_RNA) where: Base-Base interactions energy: -323.836 where: short stacking energy: -124.538 Base-Backbone interact. energy: 0.269 local terms energy: -138.971802 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -603.282228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475005 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.008 local terms energy: -164.594387 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -591.342045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.342045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372573 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.046 local terms energy: -155.033567 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -566.805735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.805735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977151 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -152.610 Base-Backbone interact. energy: 0.002 local terms energy: -154.835109 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -537.928313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.132368 (E_RNA) where: Base-Base interactions energy: -399.607 where: short stacking energy: -147.813 Base-Backbone interact. energy: -0.256 local terms energy: -138.269269 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -517.138070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.138070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.909473 (E_RNA) where: Base-Base interactions energy: -376.955 where: short stacking energy: -136.273 Base-Backbone interact. energy: 1.479 local terms energy: -142.433489 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -41.102 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -564.014127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.014127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.140712 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.418 local terms energy: -147.255415 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -494.252918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.252918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.128129 (E_RNA) where: Base-Base interactions energy: -356.519 where: short stacking energy: -132.599 Base-Backbone interact. energy: -1.686 local terms energy: -138.923035 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -517.298553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.298553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.976616 (E_RNA) where: Base-Base interactions energy: -383.689 where: short stacking energy: -140.254 Base-Backbone interact. energy: -1.091 local terms energy: -133.196945 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -473.245542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.245542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.842403 (E_RNA) where: Base-Base interactions energy: -356.211 where: short stacking energy: -131.309 Base-Backbone interact. energy: 1.986 local terms energy: -120.618255 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -441.690668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.690668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.953030 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -126.539 Base-Backbone interact. energy: -0.504 local terms energy: -127.071061 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 12.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -597.759998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.068058 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.047 local terms energy: -161.947008 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -588.937661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.048640 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.082 local terms energy: -162.333263 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -568.581588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.581588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.792598 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.990 local terms energy: -158.961502 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -543.050847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.050847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.156132 (E_RNA) where: Base-Base interactions energy: -394.855 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.363 local terms energy: -150.938617 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 3.105 (S_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: 38 Temperature: 1.100000 Total energy: -579.619305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950534 (E_RNA) where: Base-Base interactions energy: -416.959 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.002 local terms energy: -162.989404 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -514.696222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.696222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.682701 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -146.170 Base-Backbone interact. energy: 1.309 local terms energy: -139.209152 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -514.106407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.106407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.264047 (E_RNA) where: Base-Base interactions energy: -383.800 where: short stacking energy: -139.868 Base-Backbone interact. energy: -0.503 local terms energy: -131.002748 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -513.610120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.610120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.610541 (E_RNA) where: Base-Base interactions energy: -385.834 where: short stacking energy: -139.429 Base-Backbone interact. energy: 1.627 local terms energy: -130.403211 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -465.446535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.446535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.913382 (E_RNA) where: Base-Base interactions energy: -343.143 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.434 local terms energy: -124.335861 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -446.227167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.227167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.913388 (E_RNA) where: Base-Base interactions energy: -329.095 where: short stacking energy: -134.605 Base-Backbone interact. energy: -0.403 local terms energy: -129.415209 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 12.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -594.716110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955818 (E_RNA) where: Base-Base interactions energy: -431.905 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.005 local terms energy: -163.045943 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -576.277938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.277938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.356768 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -162.055 Base-Backbone interact. energy: -1.011 local terms energy: -153.667287 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -596.600924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.600924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.858025 (E_RNA) where: Base-Base interactions energy: -430.325 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.001 local terms energy: -166.531866 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -587.257161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425318 (E_RNA) where: Base-Base interactions energy: -430.477 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.005 local terms energy: -156.943590 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -537.456332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.456332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.414624 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -152.653 Base-Backbone interact. energy: -0.473 local terms energy: -130.051063 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -521.770360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.770360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.136947 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.440 local terms energy: -131.164895 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -492.432406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.432406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.333703 (E_RNA) where: Base-Base interactions energy: -355.562 where: short stacking energy: -140.536 Base-Backbone interact. energy: 0.802 local terms energy: -138.573791 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -508.547202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.547202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.105193 (E_RNA) where: Base-Base interactions energy: -377.307 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.367 local terms energy: -131.431342 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -479.772884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.772884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.503364 (E_RNA) where: Base-Base interactions energy: -362.385 where: short stacking energy: -128.745 Base-Backbone interact. energy: 1.274 local terms energy: -120.391728 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -445.090953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.090953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.203690 (E_RNA) where: Base-Base interactions energy: -338.891 where: short stacking energy: -125.950 Base-Backbone interact. energy: -0.305 local terms energy: -116.172726 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -581.362913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.362913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.559969 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.266 local terms energy: -161.686737 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -591.941009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.022093 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.043 local terms energy: -158.767199 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -592.969264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058658 (E_RNA) where: Base-Base interactions energy: -441.751 where: short stacking energy: -170.890 Base-Backbone interact. energy: -0.002 local terms energy: -151.305974 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -582.436557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.436557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.539104 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.002 local terms energy: -156.668225 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -545.280586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.317532 (E_RNA) where: Base-Base interactions energy: -411.386 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.378 local terms energy: -133.553987 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -528.045292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.045292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.167801 (E_RNA) where: Base-Base interactions energy: -393.947 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.383 local terms energy: -133.838467 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -524.054159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.054159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.220595 (E_RNA) where: Base-Base interactions energy: -392.483 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.479 local terms energy: -131.258105 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -482.761814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.761814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.726802 (E_RNA) where: Base-Base interactions energy: -361.918 where: short stacking energy: -123.467 Base-Backbone interact. energy: -0.234 local terms energy: -121.574407 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -485.067076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.067076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096662 (E_RNA) where: Base-Base interactions energy: -356.202 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.341 local terms energy: -129.553939 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -404.913804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.913804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.034843 (E_RNA) where: Base-Base interactions energy: -313.667 where: short stacking energy: -122.971 Base-Backbone interact. energy: 1.162 local terms energy: -115.920790 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 15.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -586.926292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216661 (E_RNA) where: Base-Base interactions energy: -423.839 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.366 local terms energy: -163.900075 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -594.231051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.231051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791772 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.017 local terms energy: -158.116178 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -595.477361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640210 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.002 local terms energy: -165.798406 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -565.349590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.683421 (E_RNA) where: Base-Base interactions energy: -412.957 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.311 local terms energy: -152.415308 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -571.467783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.467783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166712 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.001 local terms energy: -154.918891 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -524.523048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.523048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.989621 (E_RNA) where: Base-Base interactions energy: -391.153 where: short stacking energy: -144.548 Base-Backbone interact. energy: -0.489 local terms energy: -133.347384 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -519.411556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.411556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916700 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.752 local terms energy: -124.972976 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -502.339819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.339819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.279970 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.033 local terms energy: -135.213579 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 1.940 (S_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: 41 Temperature: 1.300000 Total energy: -483.831654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.831654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.952412 (E_RNA) where: Base-Base interactions energy: -359.222 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.224 local terms energy: -128.506281 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -432.648851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.648851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.535094 (E_RNA) where: Base-Base interactions energy: -310.498 where: short stacking energy: -121.735 Base-Backbone interact. energy: -0.338 local terms energy: -132.698972 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 10.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -597.927451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.927451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033643 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.240 local terms energy: -164.365161 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -577.930095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.930095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.097569 (E_RNA) where: Base-Base interactions energy: -420.939 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.899 local terms energy: -156.259689 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -595.204188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321866 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.001 local terms energy: -158.859849 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -563.498368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.650363 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.465 local terms energy: -147.999578 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -570.351320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.351320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.422758 (E_RNA) where: Base-Base interactions energy: -418.490 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.002 local terms energy: -151.930836 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -541.711075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.711075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.189069 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -150.796 Base-Backbone interact. energy: -0.648 local terms energy: -133.384692 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -522.680425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.680425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.065468 (E_RNA) where: Base-Base interactions energy: -389.503 where: short stacking energy: -146.541 Base-Backbone interact. energy: 2.980 local terms energy: -136.542912 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -516.837933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.837933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.317871 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.614 local terms energy: -125.799749 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -453.325353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.325353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.631691 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -133.710 Base-Backbone interact. energy: -0.116 local terms energy: -134.768647 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 15.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -474.814482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.814482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.144991 (E_RNA) where: Base-Base interactions energy: -358.364 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.165 local terms energy: -117.616317 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -37.803 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -608.520771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.520771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633556 (E_RNA) where: Base-Base interactions energy: -443.906 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.123 local terms energy: -164.604609 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -600.335244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.335244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506361 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.298 local terms energy: -166.450252 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -571.352194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.352194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982068 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -157.149 Base-Backbone interact. energy: -1.403 local terms energy: -157.589810 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -587.811660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.811660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.903099 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.001 local terms energy: -155.646730 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -557.100262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.100262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.286144 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.312 local terms energy: -144.410958 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -546.786140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.786140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.480404 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.539 local terms energy: -143.934188 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -512.256856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.256856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.887490 (E_RNA) where: Base-Base interactions energy: -378.535 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.940 local terms energy: -133.412821 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -517.844385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.230294 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -148.011 Base-Backbone interact. energy: 5.319 local terms energy: -131.983078 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -436.690063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.690063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.321604 (E_RNA) where: Base-Base interactions energy: -325.882 where: short stacking energy: -119.451 Base-Backbone interact. energy: 1.494 local terms energy: -123.933853 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 11.632 (S_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: 43 Temperature: 1.350000 Total energy: -465.089555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.089555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.933294 (E_RNA) where: Base-Base interactions energy: -341.812 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.460 local terms energy: -128.661359 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -613.955769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.955769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.132083 (E_RNA) where: Base-Base interactions energy: -442.462 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.001 local terms energy: -171.669185 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -599.478185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.478185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.772524 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.006 local terms energy: -168.538365 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -588.791459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.791459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.413686 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.090 local terms energy: -161.791312 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -573.419312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.419312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603435 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.197 local terms energy: -153.624621 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -561.058904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.058904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.360604 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.146 local terms energy: -149.034927 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -544.564215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.564215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384739 (E_RNA) where: Base-Base interactions energy: -401.445 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.593 local terms energy: -143.346630 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -514.424279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.424279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.799044 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -138.482 Base-Backbone interact. energy: 1.163 local terms energy: -131.698696 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -520.710638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.710638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.943665 (E_RNA) where: Base-Base interactions energy: -378.308 where: short stacking energy: -139.237 Base-Backbone interact. energy: 1.810 local terms energy: -145.444949 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -480.435993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.435993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.586742 (E_RNA) where: Base-Base interactions energy: -356.999 where: short stacking energy: -132.397 Base-Backbone interact. energy: 0.555 local terms energy: -126.142453 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -434.770653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.770653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.733559 (E_RNA) where: Base-Base interactions energy: -325.496 where: short stacking energy: -130.203 Base-Backbone interact. energy: -0.762 local terms energy: -123.475589 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 14.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -601.775650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.007857 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.166 local terms energy: -171.070336 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -598.311845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.436970 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.001 local terms energy: -166.961046 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -586.272244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.421704 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.002 local terms energy: -161.433477 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -565.287519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.287519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495810 (E_RNA) where: Base-Base interactions energy: -411.235 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.351 local terms energy: -153.909957 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -556.176247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.176247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571519 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -155.957 Base-Backbone interact. energy: -1.729 local terms energy: -149.151575 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -548.442869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.442869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.705467 (E_RNA) where: Base-Base interactions energy: -407.671 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.692 local terms energy: -140.342185 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -511.600151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.600151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.294600 (E_RNA) where: Base-Base interactions energy: -380.133 where: short stacking energy: -139.501 Base-Backbone interact. energy: 0.060 local terms energy: -132.222054 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -491.891011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.891011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.110537 (E_RNA) where: Base-Base interactions energy: -363.169 where: short stacking energy: -135.494 Base-Backbone interact. energy: 0.328 local terms energy: -130.269634 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -510.728005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.728005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.811172 (E_RNA) where: Base-Base interactions energy: -379.381 where: short stacking energy: -152.134 Base-Backbone interact. energy: 0.557 local terms energy: -133.986851 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -422.734981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.734981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.156091 (E_RNA) where: Base-Base interactions energy: -318.768 where: short stacking energy: -116.836 Base-Backbone interact. energy: -0.621 local terms energy: -115.767710 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 12.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -604.932998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.932998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.097043 (E_RNA) where: Base-Base interactions energy: -444.292 where: short stacking energy: -173.771 Base-Backbone interact. energy: -0.002 local terms energy: -160.803894 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -597.395431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.395431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.557306 (E_RNA) where: Base-Base interactions energy: -439.547 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.016 local terms energy: -157.994291 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -568.149205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.149205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.422291 (E_RNA) where: Base-Base interactions energy: -412.221 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.511 local terms energy: -155.690110 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -588.695018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.695018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.859595 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.002 local terms energy: -153.607593 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -547.085437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.085437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.209229 (E_RNA) where: Base-Base interactions energy: -406.634 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.210 local terms energy: -140.365023 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -558.089530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.274784 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.634 local terms energy: -135.650239 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -489.695692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.695692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.219742 (E_RNA) where: Base-Base interactions energy: -366.204 where: short stacking energy: -140.408 Base-Backbone interact. energy: 2.010 local terms energy: -127.025722 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -501.321840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.321840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.585111 (E_RNA) where: Base-Base interactions energy: -366.709 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.084 local terms energy: -134.791906 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -420.062717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.062717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.494018 (E_RNA) where: Base-Base interactions energy: -309.811 where: short stacking energy: -121.570 Base-Backbone interact. energy: -0.566 local terms energy: -124.116291 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 14.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -493.018345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.018345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.862933 (E_RNA) where: Base-Base interactions energy: -365.885 where: short stacking energy: -139.184 Base-Backbone interact. energy: -0.636 local terms energy: -127.341545 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -604.731560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.897183 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.001 local terms energy: -165.929134 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -576.189258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665907 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.416 local terms energy: -154.295048 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -588.599556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.599556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.783216 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.000 local terms energy: -163.724064 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -552.800304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.937593 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.200 local terms energy: -142.339146 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -574.682404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.682404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.859382 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.240 local terms energy: -154.986445 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -562.269092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.269092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345758 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.628 local terms energy: -152.007354 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -493.999820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.999820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.431827 (E_RNA) where: Base-Base interactions energy: -358.115 where: short stacking energy: -131.680 Base-Backbone interact. energy: 1.630 local terms energy: -139.947346 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -492.287137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.570832 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -136.615 Base-Backbone interact. energy: 0.611 local terms energy: -136.313706 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -446.392111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.392111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.391893 (E_RNA) where: Base-Base interactions energy: -329.459 where: short stacking energy: -129.545 Base-Backbone interact. energy: -1.532 local terms energy: -126.400574 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 11.000 (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: 47 Temperature: 1.350000 Total energy: -501.941864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.941864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.185744 (E_RNA) where: Base-Base interactions energy: -372.907 where: short stacking energy: -140.399 Base-Backbone interact. energy: 1.296 local terms energy: -130.575395 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -603.647347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.647347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.738354 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.004 local terms energy: -162.929544 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -573.075386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.075386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.258061 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.527 local terms energy: -156.015386 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -585.113011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.113011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.409847 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.001 local terms energy: -144.915519 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -569.909868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.909868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224271 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.314 local terms energy: -152.532418 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -584.691392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217045 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.122 local terms energy: -157.445128 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -542.072345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.072345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.947387 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -145.074 Base-Backbone interact. energy: -1.375 local terms energy: -151.164343 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -496.085232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.085232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.331098 (E_RNA) where: Base-Base interactions energy: -374.987 where: short stacking energy: -132.516 Base-Backbone interact. energy: -1.375 local terms energy: -120.969071 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -480.566228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.566228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.582391 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -133.372 Base-Backbone interact. energy: -0.248 local terms energy: -117.859011 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -496.221649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.221649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.139587 (E_RNA) where: Base-Base interactions energy: -365.635 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.681 local terms energy: -131.823597 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -421.453424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.453424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.180245 (E_RNA) where: Base-Base interactions energy: -314.949 where: short stacking energy: -122.085 Base-Backbone interact. energy: 1.128 local terms energy: -128.358364 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 20.727 (S_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: 49 Temperature: 0.900000 Total energy: -608.346780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.346780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.397089 (E_RNA) where: Base-Base interactions energy: -445.152 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.001 local terms energy: -163.243781 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -602.836093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.836093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.684113 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.002 local terms energy: -162.833328 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -567.844286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.844286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404795 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.186 local terms energy: -148.894520 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -583.852958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.852958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183987 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.584 local terms energy: -158.103949 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -554.423728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.423728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.951583 (E_RNA) where: Base-Base interactions energy: -408.520 where: short stacking energy: -151.293 Base-Backbone interact. energy: -0.182 local terms energy: -146.249529 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -542.793445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.793445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.294899 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -148.392 Base-Backbone interact. energy: 0.631 local terms energy: -148.416234 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -493.184806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.421467 (E_RNA) where: Base-Base interactions energy: -364.671 where: short stacking energy: -131.649 Base-Backbone interact. energy: 0.519 local terms energy: -130.747287 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -504.584496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.584496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.064270 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -129.603 Base-Backbone interact. energy: 1.759 local terms energy: -139.444260 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -491.462443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.462443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.249617 (E_RNA) where: Base-Base interactions energy: -366.062 where: short stacking energy: -132.988 Base-Backbone interact. energy: 0.035 local terms energy: -131.223091 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 5.787 (S_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: 49 Temperature: 1.350000 Total energy: -418.571724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.571724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.171810 (E_RNA) where: Base-Base interactions energy: -314.964 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.568 local terms energy: -115.639918 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -37.932 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: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -603.051750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.051750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.535721 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.042 local terms energy: -167.064186 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -603.654267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.654267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.791380 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.000 local terms energy: -160.806406 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -588.836799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175835 (E_RNA) where: Base-Base interactions energy: -429.139 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.001 local terms energy: -160.035797 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -560.116980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.116980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354762 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.362 local terms energy: -148.265450 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -552.624772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.887040 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.439 local terms energy: -148.002205 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -548.347044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.347044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.641896 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.311 local terms energy: -143.577445 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -515.627008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.627008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.680258 (E_RNA) where: Base-Base interactions energy: -372.847 where: short stacking energy: -136.235 Base-Backbone interact. energy: 0.027 local terms energy: -143.860106 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -489.175220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.175220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.481491 (E_RNA) where: Base-Base interactions energy: -376.664 where: short stacking energy: -140.979 Base-Backbone interact. energy: -0.060 local terms energy: -113.757103 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -479.819154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.819154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.108469 (E_RNA) where: Base-Base interactions energy: -352.501 where: short stacking energy: -130.366 Base-Backbone interact. energy: 2.091 local terms energy: -130.698180 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -402.977352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.977352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.072400 (E_RNA) where: Base-Base interactions energy: -284.466 where: short stacking energy: -113.399 Base-Backbone interact. energy: -0.689 local terms energy: -129.917609 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 12.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -604.805029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.805029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964747 (E_RNA) where: Base-Base interactions energy: -443.558 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.001 local terms energy: -161.405807 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -601.483209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.483209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.577989 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.004 local terms energy: -164.639415 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -591.062470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.062470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.448663 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.044 local terms energy: -171.531154 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -562.746095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359278 (E_RNA) where: Base-Base interactions energy: -414.805 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.248 local terms energy: -148.530173 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -551.038092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.038092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.570323 (E_RNA) where: Base-Base interactions energy: -404.567 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.009 local terms energy: -146.994421 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -538.337536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.337536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.816701 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -146.166 Base-Backbone interact. energy: -1.326 local terms energy: -140.914846 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -527.792597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.792597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.178470 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -147.574 Base-Backbone interact. energy: 0.134 local terms energy: -140.089127 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -481.950028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.950028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.901103 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -127.345 Base-Backbone interact. energy: -0.010 local terms energy: -128.427880 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -480.381941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.381941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.609476 (E_RNA) where: Base-Base interactions energy: -356.992 where: short stacking energy: -123.116 Base-Backbone interact. energy: 2.125 local terms energy: -128.742266 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -428.342920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.342920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.379693 (E_RNA) where: Base-Base interactions energy: -325.722 where: short stacking energy: -129.242 Base-Backbone interact. energy: -1.708 local terms energy: -121.267429 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 19.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -594.733692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.733692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.788747 (E_RNA) where: Base-Base interactions energy: -432.056 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.003 local terms energy: -162.730373 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -595.361037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.361037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.440756 (E_RNA) where: Base-Base interactions energy: -436.437 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.003 local terms energy: -159.000072 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -584.855872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.303153 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.075 local terms energy: -161.051785 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -565.313359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.592218 (E_RNA) where: Base-Base interactions energy: -410.322 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.206 local terms energy: -156.039877 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -564.281623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.281623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.629945 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.656 local terms energy: -145.048060 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -510.856142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.856142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.306582 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -136.470 Base-Backbone interact. energy: -0.494 local terms energy: -129.170814 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -533.637930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.637930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.915207 (E_RNA) where: Base-Base interactions energy: -393.906 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.076 local terms energy: -139.933496 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -495.354524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.354524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.627387 (E_RNA) where: Base-Base interactions energy: -358.381 where: short stacking energy: -139.393 Base-Backbone interact. energy: 3.216 local terms energy: -141.461793 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -483.863350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.863350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.433347 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -128.652 Base-Backbone interact. energy: 0.719 local terms energy: -122.901047 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -431.194105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.194105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.400633 (E_RNA) where: Base-Base interactions energy: -318.904 where: short stacking energy: -116.419 Base-Backbone interact. energy: -1.367 local terms energy: -125.343316 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 14.207 (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: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -598.049080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.049080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.124270 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.000 local terms energy: -161.999999 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -592.421600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867287 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.016 local terms energy: -162.422140 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -590.827106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.977452 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.004 local terms energy: -160.398189 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -566.792548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.071757 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.625 local terms energy: -159.459717 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -570.389382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.709016 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.987 local terms energy: -152.759237 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -537.549363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.549363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.681162 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.067 local terms energy: -135.549891 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -521.466014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.466014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.030100 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -145.568 Base-Backbone interact. energy: 1.369 local terms energy: -136.530015 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -485.907386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.907386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.515607 (E_RNA) where: Base-Base interactions energy: -358.559 where: short stacking energy: -134.621 Base-Backbone interact. energy: -0.704 local terms energy: -128.253225 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -477.051478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.051478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.338223 (E_RNA) where: Base-Base interactions energy: -348.241 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.001 local terms energy: -132.465637 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -414.055099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.055099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.732437 (E_RNA) where: Base-Base interactions energy: -329.084 where: short stacking energy: -127.377 Base-Backbone interact. energy: -1.612 local terms energy: -100.035927 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 16.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -608.463231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.463231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.734397 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.281 local terms energy: -170.455342 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -595.941618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.169293 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.001 local terms energy: -161.502326 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -578.921609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.921609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.056243 (E_RNA) where: Base-Base interactions energy: -435.400 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.004 local terms energy: -143.652024 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -581.235089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.235089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.619652 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.003 local terms energy: -162.814706 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -557.521643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.800475 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -147.002 Base-Backbone interact. energy: -1.063 local terms energy: -159.404869 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -547.878540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224584 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.009 local terms energy: -140.479374 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -510.069470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.069470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.727192 (E_RNA) where: Base-Base interactions energy: -368.314 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.967 local terms energy: -145.446089 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -519.548284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.548284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.818422 (E_RNA) where: Base-Base interactions energy: -386.938 where: short stacking energy: -141.235 Base-Backbone interact. energy: 0.408 local terms energy: -133.289172 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -524.913493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.913493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.600823 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -139.039 Base-Backbone interact. energy: -0.044 local terms energy: -141.703168 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -403.067607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.067607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.848196 (E_RNA) where: Base-Base interactions energy: -295.149 where: short stacking energy: -122.723 Base-Backbone interact. energy: -1.291 local terms energy: -122.408575 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 15.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -604.568892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.568892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704963 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.001 local terms energy: -165.045487 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -599.819413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.819413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.921096 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.164 local terms energy: -165.660376 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -586.657535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800837 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.002 local terms energy: -160.028807 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -552.678485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.678485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.897833 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.849 local terms energy: -150.283531 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -578.622485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.701443 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.000 local terms energy: -157.902721 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -540.770586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.770586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.171559 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.110 local terms energy: -144.885924 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -503.648516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.648516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.113272 (E_RNA) where: Base-Base interactions energy: -383.893 where: short stacking energy: -138.810 Base-Backbone interact. energy: -1.520 local terms energy: -118.699880 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -539.765478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.765478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.030603 (E_RNA) where: Base-Base interactions energy: -409.062 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.001 local terms energy: -131.444863 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -519.408284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.408284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.600797 (E_RNA) where: Base-Base interactions energy: -393.755 where: short stacking energy: -150.909 Base-Backbone interact. energy: 3.841 local terms energy: -129.685993 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -412.965795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.965795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.850020 (E_RNA) where: Base-Base interactions energy: -305.380 where: short stacking energy: -115.387 Base-Backbone interact. energy: -1.152 local terms energy: -120.317324 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 13.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -603.960706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.960706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054615 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.402 local terms energy: -167.917340 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -598.591630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.591630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.758375 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.006 local terms energy: -164.485729 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -584.898811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.898811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.218296 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.001 local terms energy: -161.263942 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -564.646342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.646342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.040581 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.791 local terms energy: -143.572697 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -580.595847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.595847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.773444 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.004 local terms energy: -157.338832 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -547.711486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.711486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.859148 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.018 local terms energy: -142.456160 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -554.626408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.626408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889692 (E_RNA) where: Base-Base interactions energy: -415.162 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.001 local terms energy: -140.240203 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -492.792037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.792037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.211679 (E_RNA) where: Base-Base interactions energy: -361.782 where: short stacking energy: -135.168 Base-Backbone interact. energy: 0.433 local terms energy: -135.862007 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -494.292114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.292114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.838318 (E_RNA) where: Base-Base interactions energy: -379.745 where: short stacking energy: -138.098 Base-Backbone interact. energy: 7.024 local terms energy: -122.117508 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -407.047628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.047628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.810541 (E_RNA) where: Base-Base interactions energy: -312.795 where: short stacking energy: -117.273 Base-Backbone interact. energy: -0.851 local terms energy: -110.164595 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 16.763 (S_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: 57 Temperature: 0.900000 Total energy: -604.393435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.393435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490737 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.001 local terms energy: -166.908189 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -595.001357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.246062 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.003 local terms energy: -163.505443 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -594.147782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.147782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331165 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.002 local terms energy: -154.474006 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -590.354768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.686192 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.003 local terms energy: -164.054434 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -53.182 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -550.205385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.205385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.419552 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.214 local terms energy: -140.580224 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -555.371897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.371897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555187 (E_RNA) where: Base-Base interactions energy: -418.464 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.048 local terms energy: -138.079531 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -543.445800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.445800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.798190 (E_RNA) where: Base-Base interactions energy: -402.338 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.006 local terms energy: -141.454053 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -506.094116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.094116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.675863 (E_RNA) where: Base-Base interactions energy: -375.127 where: short stacking energy: -138.748 Base-Backbone interact. energy: 0.398 local terms energy: -131.947040 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -502.045347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.045347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441721 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -140.317 Base-Backbone interact. energy: 1.201 local terms energy: -126.084089 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -415.799054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.799054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.927785 (E_RNA) where: Base-Base interactions energy: -312.251 where: short stacking energy: -116.023 Base-Backbone interact. energy: -0.569 local terms energy: -118.108371 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 15.129 (S_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: 58 Temperature: 0.900000 Total energy: -605.150015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.260622 (E_RNA) where: Base-Base interactions energy: -440.212 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.001 local terms energy: -165.048093 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -603.131869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.131869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247608 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.000 local terms energy: -168.009406 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -587.100016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.355100 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.012 local terms energy: -157.385447 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -586.457466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.526697 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.124 local terms energy: -148.600755 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -568.540585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.877657 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.128 local terms energy: -148.052978 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -547.415651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.415651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.877924 (E_RNA) where: Base-Base interactions energy: -401.240 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.189 local terms energy: -146.945540 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -547.050720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.050720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.349218 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.001 local terms energy: -136.497613 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -523.230412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.230412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.353925 (E_RNA) where: Base-Base interactions energy: -376.041 where: short stacking energy: -138.637 Base-Backbone interact. energy: 0.348 local terms energy: -148.660263 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -498.178340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.178340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.861315 (E_RNA) where: Base-Base interactions energy: -374.223 where: short stacking energy: -136.076 Base-Backbone interact. energy: -0.295 local terms energy: -124.344120 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -409.340468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.340468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.258800 (E_RNA) where: Base-Base interactions energy: -310.548 where: short stacking energy: -120.071 Base-Backbone interact. energy: -0.051 local terms energy: -115.659605 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 16.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -613.501535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.501535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.518680 (E_RNA) where: Base-Base interactions energy: -445.773 where: short stacking energy: -174.345 Base-Backbone interact. energy: -0.009 local terms energy: -167.736987 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -597.812383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.812383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927074 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.001 local terms energy: -166.619023 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -594.158591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.158591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232556 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.000 local terms energy: -167.049756 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -583.655821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.655821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.010333 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.002 local terms energy: -153.535530 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -596.017205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.017205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070637 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.001 local terms energy: -162.845304 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -558.241383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.695297 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.002 local terms energy: -154.141344 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -535.896720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.896720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.390779 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -148.670 Base-Backbone interact. energy: -0.193 local terms energy: -140.813845 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -486.706514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.706514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.466315 (E_RNA) where: Base-Base interactions energy: -365.341 where: short stacking energy: -136.176 Base-Backbone interact. energy: -0.483 local terms energy: -121.866371 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -497.783977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.783977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.671307 (E_RNA) where: Base-Base interactions energy: -370.156 where: short stacking energy: -137.428 Base-Backbone interact. energy: 4.638 local terms energy: -136.153296 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -420.217880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.217880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.756995 (E_RNA) where: Base-Base interactions energy: -322.009 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.896 local terms energy: -125.851548 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 28.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -601.940322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.940322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.184407 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.001 local terms energy: -167.682453 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -596.903691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.903691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057604 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.004 local terms energy: -165.260076 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -576.085744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.085744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.186172 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.041 local terms energy: -151.336400 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -582.552850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.868517 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.003 local terms energy: -154.639611 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -581.982550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.337181 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -154.182 Base-Backbone interact. energy: 0.868 local terms energy: -166.795890 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -557.578161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.578161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.867046 (E_RNA) where: Base-Base interactions energy: -412.937 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.014 local terms energy: -144.915315 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -553.019947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.019947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472689 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.449 local terms energy: -143.012121 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.453 (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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -499.364531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.361923 (E_RNA) where: Base-Base interactions energy: -359.234 where: short stacking energy: -136.310 Base-Backbone interact. energy: 0.943 local terms energy: -143.070831 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -518.822972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.822972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.989816 (E_RNA) where: Base-Base interactions energy: -388.739 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.297 local terms energy: -129.952958 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -438.834399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.834399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.652275 (E_RNA) where: Base-Base interactions energy: -335.131 where: short stacking energy: -123.939 Base-Backbone interact. energy: -0.468 local terms energy: -119.052847 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 15.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -600.129178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.129178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.258251 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.001 local terms energy: -163.149574 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -600.916063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.916063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.181823 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.001 local terms energy: -164.885296 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -578.420425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.654255 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.001 local terms energy: -162.525047 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -585.661844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.661844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.932498 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.001 local terms energy: -155.136227 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -580.849888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.264453 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.001 local terms energy: -155.919254 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -562.449120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885195 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.302 local terms energy: -148.413949 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -571.711709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.711709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.280495 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.156 local terms energy: -150.342843 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -494.665150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.665150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.421341 (E_RNA) where: Base-Base interactions energy: -371.459 where: short stacking energy: -133.314 Base-Backbone interact. energy: -1.252 local terms energy: -122.710436 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -473.203757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.203757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.735346 (E_RNA) where: Base-Base interactions energy: -348.209 where: short stacking energy: -127.552 Base-Backbone interact. energy: 0.553 local terms energy: -132.079222 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -436.211945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.211945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.983693 (E_RNA) where: Base-Base interactions energy: -337.603 where: short stacking energy: -129.046 Base-Backbone interact. energy: 0.079 local terms energy: -110.460295 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 11.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -613.280301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.280301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.435410 (E_RNA) where: Base-Base interactions energy: -448.900 where: short stacking energy: -175.098 Base-Backbone interact. energy: -0.000 local terms energy: -164.535397 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -592.516178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.516178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680859 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.007 local terms energy: -165.397938 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -582.936383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.115725 (E_RNA) where: Base-Base interactions energy: -419.180 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.001 local terms energy: -163.935643 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -573.700928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.700928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.917870 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.280 local terms energy: -156.441640 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -581.407130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.407130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785669 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.015 local terms energy: -162.366770 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -575.399587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578836 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.000 local terms energy: -160.121319 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -556.004049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.004049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420503 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.001 local terms energy: -144.264499 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -496.748299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.748299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.043022 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -140.405 Base-Backbone interact. energy: -1.004 local terms energy: -126.399316 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -474.216624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.216624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.988179 (E_RNA) where: Base-Base interactions energy: -358.557 where: short stacking energy: -131.383 Base-Backbone interact. energy: 3.223 local terms energy: -119.654501 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -424.413786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.413786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.585298 (E_RNA) where: Base-Base interactions energy: -325.919 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.562 local terms energy: -111.104932 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -597.400871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.400871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.542625 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.000 local terms energy: -164.637573 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -600.249910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.249910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.822932 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.001 local terms energy: -164.108187 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -582.019502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.019502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.101725 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.003 local terms energy: -152.488643 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -578.896395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.896395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.121982 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.002 local terms energy: -154.583491 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -574.245712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.816088 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.000 local terms energy: -157.254276 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -569.318977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798434 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.001 local terms energy: -154.554753 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -554.836889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.836889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.607182 (E_RNA) where: Base-Base interactions energy: -403.827 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.013 local terms energy: -151.766589 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -519.230301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.230301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.425985 (E_RNA) where: Base-Base interactions energy: -375.007 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.989 local terms energy: -143.429367 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -478.597619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.597619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.307611 (E_RNA) where: Base-Base interactions energy: -346.287 where: short stacking energy: -130.645 Base-Backbone interact. energy: -0.012 local terms energy: -135.008773 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -428.829814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.829814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.632865 (E_RNA) where: Base-Base interactions energy: -310.450 where: short stacking energy: -119.705 Base-Backbone interact. energy: -0.482 local terms energy: -129.701230 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -605.833019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.833019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.908179 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.002 local terms energy: -166.418875 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -591.603521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.723233 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.015 local terms energy: -162.589490 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -588.455059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.455059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523799 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.002 local terms energy: -157.040357 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -589.662173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.662173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.837212 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.001 local terms energy: -159.082290 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -565.328749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.572656 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.002 local terms energy: -142.099504 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -567.241265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.241265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.323661 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.158 local terms energy: -152.414636 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -546.779487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.779487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.581866 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.006 local terms energy: -137.295885 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -502.324767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.324767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.280417 (E_RNA) where: Base-Base interactions energy: -374.764 where: short stacking energy: -143.288 Base-Backbone interact. energy: 2.076 local terms energy: -130.592718 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -428.480101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.480101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.825429 (E_RNA) where: Base-Base interactions energy: -321.216 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.965 local terms energy: -119.644334 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 13.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -475.682501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.682501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.951582 (E_RNA) where: Base-Base interactions energy: -358.198 where: short stacking energy: -134.111 Base-Backbone interact. energy: 5.545 local terms energy: -128.298153 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -600.474686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.895308 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.001 local terms energy: -165.656889 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -602.088247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.088247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.284198 (E_RNA) where: Base-Base interactions energy: -444.242 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.001 local terms energy: -158.041952 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -589.007845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.240723 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.157 local terms energy: -169.475091 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -576.632366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.632366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895734 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.000 local terms energy: -154.115981 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -581.492276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.492276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.549853 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.002 local terms energy: -157.923019 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -570.997460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.997460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372067 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.167 local terms energy: -154.869223 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -569.764191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.764191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.946972 (E_RNA) where: Base-Base interactions energy: -412.228 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.001 local terms energy: -157.717577 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -488.762450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.762450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.393451 (E_RNA) where: Base-Base interactions energy: -366.605 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.825 local terms energy: -121.963715 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -429.202116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.202116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.956053 (E_RNA) where: Base-Base interactions energy: -328.706 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.763 local terms energy: -113.487028 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 13.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -479.922429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.922429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.449008 (E_RNA) where: Base-Base interactions energy: -350.139 where: short stacking energy: -132.842 Base-Backbone interact. energy: -0.382 local terms energy: -135.927718 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -600.036178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.036178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154784 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.000 local terms energy: -162.512135 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -600.933902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.209473 (E_RNA) where: Base-Base interactions energy: -435.665 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.001 local terms energy: -165.542961 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -584.388873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.388873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804444 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.000 local terms energy: -155.659693 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -577.887809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441196 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.596 local terms energy: -151.776107 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -565.378837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.378837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783424 (E_RNA) where: Base-Base interactions energy: -412.109 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.001 local terms energy: -154.550813 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -579.051234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.051234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287734 (E_RNA) where: Base-Base interactions energy: -417.939 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.004 local terms energy: -161.344953 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -559.162033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.578951 (E_RNA) where: Base-Base interactions energy: -411.772 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.296 local terms energy: -147.511729 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -490.091738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.091738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.079979 (E_RNA) where: Base-Base interactions energy: -358.364 where: short stacking energy: -133.674 Base-Backbone interact. energy: 0.829 local terms energy: -133.545218 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -482.443884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.443884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.282473 (E_RNA) where: Base-Base interactions energy: -352.669 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.633 local terms energy: -132.980398 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -456.427159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.427159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.132868 (E_RNA) where: Base-Base interactions energy: -353.723 where: short stacking energy: -134.047 Base-Backbone interact. energy: -0.628 local terms energy: -111.782196 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -591.840105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.214506 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.043 local terms energy: -165.442004 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -596.901574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.901574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.022054 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.004 local terms energy: -160.676060 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.365393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.531648 (E_RNA) where: Base-Base interactions energy: -434.782 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.003 local terms energy: -156.747190 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -579.894750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.894750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439448 (E_RNA) where: Base-Base interactions energy: -427.391 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.010 local terms energy: -153.038868 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -571.326230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.919008 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.005 local terms energy: -152.779527 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -572.892485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.892485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.047380 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.001 local terms energy: -154.619336 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -564.936284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.936284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.008311 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.018 local terms energy: -137.256551 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -482.949043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.949043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.259237 (E_RNA) where: Base-Base interactions energy: -360.135 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.443 local terms energy: -126.680938 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -458.348640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.348640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.689986 (E_RNA) where: Base-Base interactions energy: -343.882 where: short stacking energy: -115.710 Base-Backbone interact. energy: 0.257 local terms energy: -116.065253 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -431.570486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.570486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.646457 (E_RNA) where: Base-Base interactions energy: -318.885 where: short stacking energy: -122.090 Base-Backbone interact. energy: -0.562 local terms energy: -122.199682 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 10.076 (S_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: 68 Temperature: 0.900000 Total energy: -605.185419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.185419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.461609 (E_RNA) where: Base-Base interactions energy: -437.844 where: short stacking energy: -173.162 Base-Backbone interact. energy: -0.122 local terms energy: -167.495351 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -593.428867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.428867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523554 (E_RNA) where: Base-Base interactions energy: -428.386 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.578 local terms energy: -164.559389 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -598.538079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.538079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.977026 (E_RNA) where: Base-Base interactions energy: -440.657 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.000 local terms energy: -158.319461 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -586.824948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.824948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288501 (E_RNA) where: Base-Base interactions energy: -438.299 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.001 local terms energy: -148.988577 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -576.936203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.324549 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.011 local terms energy: -155.892099 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -562.924076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.924076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363841 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.044 local terms energy: -149.914173 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -562.942386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.942386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131382 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.001 local terms energy: -143.947521 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -501.823187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.823187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.267965 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -139.041 Base-Backbone interact. energy: 1.192 local terms energy: -138.344063 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -495.690627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.690627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.922098 (E_RNA) where: Base-Base interactions energy: -374.915 where: short stacking energy: -138.419 Base-Backbone interact. energy: 3.155 local terms energy: -125.161394 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -427.499186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.499186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.081404 (E_RNA) where: Base-Base interactions energy: -312.101 where: short stacking energy: -122.165 Base-Backbone interact. energy: -0.790 local terms energy: -127.190300 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 12.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -602.761507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.761507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.919090 (E_RNA) where: Base-Base interactions energy: -444.700 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.002 local terms energy: -158.217189 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -596.153647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.153647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.891310 (E_RNA) where: Base-Base interactions energy: -430.498 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.363 local terms energy: -166.030497 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -587.318790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491406 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.241 local terms energy: -158.178448 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -580.826738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.826738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986463 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.001 local terms energy: -154.585118 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -577.494502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915934 (E_RNA) where: Base-Base interactions energy: -415.151 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.123 local terms energy: -162.642814 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -582.109936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.343307 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.001 local terms energy: -156.337680 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -561.074760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.074760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.354050 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.004 local terms energy: -149.989469 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.279 (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: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -513.154259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.154259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.607533 (E_RNA) where: Base-Base interactions energy: -387.345 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.997 local terms energy: -125.265129 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -494.825919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.825919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.688007 (E_RNA) where: Base-Base interactions energy: -362.460 where: short stacking energy: -138.173 Base-Backbone interact. energy: -0.027 local terms energy: -134.200529 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -429.626587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.626587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.891688 (E_RNA) where: Base-Base interactions energy: -327.392 where: short stacking energy: -110.233 Base-Backbone interact. energy: -0.929 local terms energy: -113.571004 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 12.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -595.822380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011510 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -169.153 Base-Backbone interact. energy: -0.001 local terms energy: -155.570361 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -597.796481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.796481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.187672 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.001 local terms energy: -159.105401 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -590.861038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.907876 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.010 local terms energy: -162.169978 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -583.725627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.725627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152262 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.000 local terms energy: -164.283295 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -579.170876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.170876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754018 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.003 local terms energy: -152.997495 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -568.415894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693802 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.000 local terms energy: -153.328055 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -560.270559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574173 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.004 local terms energy: -146.975541 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -492.769430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.769430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.847024 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -132.160 Base-Backbone interact. energy: 0.439 local terms energy: -126.066290 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -449.795006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.795006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.549547 (E_RNA) where: Base-Base interactions energy: -337.550 where: short stacking energy: -132.956 Base-Backbone interact. energy: -0.334 local terms energy: -124.665220 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 12.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -469.449811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.449811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.763103 (E_RNA) where: Base-Base interactions energy: -360.569 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.025 local terms energy: -113.169843 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -595.237957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.237957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.358379 (E_RNA) where: Base-Base interactions energy: -436.674 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.050 local terms energy: -158.634778 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -599.382205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.382205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.627443 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.000 local terms energy: -163.489137 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -587.838535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.259513 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.239 local terms energy: -158.161424 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -579.959995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415064 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.014 local terms energy: -158.502417 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -581.908817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.908817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439092 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.002 local terms energy: -164.929220 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -562.396231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.396231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.854823 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.078 local terms energy: -149.801277 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -563.655343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.655343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.961779 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.005 local terms energy: -154.439024 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -500.624979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.624979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993713 (E_RNA) where: Base-Base interactions energy: -381.685 where: short stacking energy: -136.746 Base-Backbone interact. energy: -0.246 local terms energy: -119.063678 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -444.723957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.723957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.792113 (E_RNA) where: Base-Base interactions energy: -328.927 where: short stacking energy: -125.506 Base-Backbone interact. energy: -0.527 local terms energy: -127.338120 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 12.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -476.209935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.209935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.344726 (E_RNA) where: Base-Base interactions energy: -340.847 where: short stacking energy: -122.916 Base-Backbone interact. energy: -0.092 local terms energy: -139.405499 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -603.962452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.962452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.085866 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.001 local terms energy: -166.099376 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -598.641092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664753 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.003 local terms energy: -162.702877 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -585.567171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.567171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.690720 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.004 local terms energy: -164.239497 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -576.875197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.875197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989347 (E_RNA) where: Base-Base interactions energy: -420.740 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.001 local terms energy: -156.248909 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -589.688287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.688287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.856185 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.001 local terms energy: -162.024280 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -564.042482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.042482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437222 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.003 local terms energy: -143.380606 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -569.599092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.755007 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.001 local terms energy: -154.008180 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -512.500857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.500857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.636892 (E_RNA) where: Base-Base interactions energy: -381.008 where: short stacking energy: -135.418 Base-Backbone interact. energy: 0.771 local terms energy: -133.399976 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -477.700275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.700275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.683456 (E_RNA) where: Base-Base interactions energy: -351.856 where: short stacking energy: -126.623 Base-Backbone interact. energy: 1.113 local terms energy: -127.989512 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -435.752769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.752769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.484299 (E_RNA) where: Base-Base interactions energy: -322.246 where: short stacking energy: -122.221 Base-Backbone interact. energy: -0.658 local terms energy: -122.580370 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -605.920644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.920644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.038730 (E_RNA) where: Base-Base interactions energy: -448.569 where: short stacking energy: -176.970 Base-Backbone interact. energy: -0.001 local terms energy: -157.468770 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -602.007281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222742 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.002 local terms energy: -164.872611 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -592.879506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383422 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.009 local terms energy: -158.230880 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -586.265859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.265859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425325 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.006 local terms energy: -153.317743 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -573.529402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.529402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.745471 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.007 local terms energy: -152.299999 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -561.284058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.284058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654617 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.171 local terms energy: -149.716803 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -561.284667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.284667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.866965 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.001 local terms energy: -149.665594 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -507.475392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.475392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.009595 (E_RNA) where: Base-Base interactions energy: -373.030 where: short stacking energy: -129.954 Base-Backbone interact. energy: 0.560 local terms energy: -135.539546 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -481.096697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.096697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.544071 (E_RNA) where: Base-Base interactions energy: -344.897 where: short stacking energy: -129.296 Base-Backbone interact. energy: 0.508 local terms energy: -140.155077 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -437.671133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.671133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.583948 (E_RNA) where: Base-Base interactions energy: -324.343 where: short stacking energy: -127.248 Base-Backbone interact. energy: -0.456 local terms energy: -125.784662 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 12.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -612.076228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.076228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.237417 (E_RNA) where: Base-Base interactions energy: -439.275 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.001 local terms energy: -172.960837 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -596.779967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.779967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.909010 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.000 local terms energy: -158.572366 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -591.646600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796033 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.001 local terms energy: -158.208452 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -589.803159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.803159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.126147 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.001 local terms energy: -155.490520 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -577.726418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.726418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959841 (E_RNA) where: Base-Base interactions energy: -429.433 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.002 local terms energy: -148.525630 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -563.733057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.733057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.043630 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.000 local terms energy: -138.118485 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -518.481603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.481603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.879065 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -140.614 Base-Backbone interact. energy: -0.074 local terms energy: -135.305118 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -552.682809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.682809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.263775 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.005 local terms energy: -143.851922 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -474.242479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.242479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.012804 (E_RNA) where: Base-Base interactions energy: -338.538 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.533 local terms energy: -140.942449 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -442.092979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.092979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.628023 (E_RNA) where: Base-Base interactions energy: -330.146 where: short stacking energy: -127.733 Base-Backbone interact. energy: -1.145 local terms energy: -124.336816 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 13.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -602.088388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.088388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.302958 (E_RNA) where: Base-Base interactions energy: -444.454 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.122 local terms energy: -157.726191 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -598.043701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223896 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.001 local terms energy: -163.943988 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -593.449353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.449353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.647614 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.002 local terms energy: -160.506171 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -581.257239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424823 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.008 local terms energy: -160.738994 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -573.014637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.014637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542070 (E_RNA) where: Base-Base interactions energy: -413.552 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.001 local terms energy: -159.989296 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -513.570570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.570570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.264975 (E_RNA) where: Base-Base interactions energy: -379.278 where: short stacking energy: -135.276 Base-Backbone interact. energy: -0.088 local terms energy: -134.899262 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -557.721221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.721221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.917659 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.001 local terms energy: -148.401377 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -557.791344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.791344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.031604 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.000 local terms energy: -151.681745 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -480.762896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.762896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.522949 (E_RNA) where: Base-Base interactions energy: -354.649 where: short stacking energy: -131.573 Base-Backbone interact. energy: -1.090 local terms energy: -130.997818 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -414.945824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.945824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.582089 (E_RNA) where: Base-Base interactions energy: -300.044 where: short stacking energy: -111.386 Base-Backbone interact. energy: -0.807 local terms energy: -122.730926 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -594.473682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698919 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.042 local terms energy: -163.044456 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -594.162658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.162658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.349382 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.001 local terms energy: -157.759925 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -588.978481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.978481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222415 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.001 local terms energy: -156.316531 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -581.133663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.133663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172170 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.001 local terms energy: -150.641860 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -522.349402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.349402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.728004 (E_RNA) where: Base-Base interactions energy: -390.146 where: short stacking energy: -150.211 Base-Backbone interact. energy: -1.302 local terms energy: -133.280270 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -573.742717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103116 (E_RNA) where: Base-Base interactions energy: -426.078 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.046 local terms energy: -147.978486 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -561.902733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.902733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.391869 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.002 local terms energy: -150.423573 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -557.314758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.314758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.852443 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.282 local terms energy: -147.894628 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -494.600951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.600951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.641339 (E_RNA) where: Base-Base interactions energy: -367.271 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.050 local terms energy: -128.320158 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -452.365183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.365183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.549498 (E_RNA) where: Base-Base interactions energy: -342.004 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.518 local terms energy: -117.027288 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -600.331571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.331571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471648 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.001 local terms energy: -163.280116 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -595.708571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.708571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.960221 (E_RNA) where: Base-Base interactions energy: -446.894 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.001 local terms energy: -149.064508 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -590.757086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993988 (E_RNA) where: Base-Base interactions energy: -430.714 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.019 local terms energy: -160.261156 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -582.314170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778892 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.026 local terms energy: -153.827388 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -538.299378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.299378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.747425 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.646 local terms energy: -136.364602 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -572.903083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580681 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.000 local terms energy: -152.551603 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -570.747066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.747066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217868 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.292 local terms energy: -154.097878 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -555.505233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018797 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.002 local terms energy: -149.539935 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -474.433109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.433109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.349034 (E_RNA) where: Base-Base interactions energy: -353.902 where: short stacking energy: -132.879 Base-Backbone interact. energy: 2.391 local terms energy: -126.838484 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -453.187460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.187460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.377728 (E_RNA) where: Base-Base interactions energy: -341.380 where: short stacking energy: -124.803 Base-Backbone interact. energy: -0.485 local terms energy: -120.512092 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -605.048730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.048730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285144 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.006 local terms energy: -168.471142 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -609.216903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.216903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.325270 (E_RNA) where: Base-Base interactions energy: -448.648 where: short stacking energy: -171.213 Base-Backbone interact. energy: -0.004 local terms energy: -160.673728 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -592.835115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.835115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967402 (E_RNA) where: Base-Base interactions energy: -423.459 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.002 local terms energy: -169.506707 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -580.774447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.774447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.951170 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.001 local terms energy: -154.210377 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -582.663874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.663874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900765 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.002 local terms energy: -161.009307 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -524.954597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.954597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.256226 (E_RNA) where: Base-Base interactions energy: -386.976 where: short stacking energy: -144.836 Base-Backbone interact. energy: 2.785 local terms energy: -143.064247 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -558.501427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.501427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.712794 (E_RNA) where: Base-Base interactions energy: -422.758 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.001 local terms energy: -135.954368 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -556.244361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383022 (E_RNA) where: Base-Base interactions energy: -404.012 where: short stacking energy: -145.122 Base-Backbone interact. energy: -0.010 local terms energy: -152.360993 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -485.775120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.775120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.433234 (E_RNA) where: Base-Base interactions energy: -351.125 where: short stacking energy: -126.613 Base-Backbone interact. energy: -0.550 local terms energy: -138.758603 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -475.716395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.716395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.819639 (E_RNA) where: Base-Base interactions energy: -340.180 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.195 local terms energy: -136.444503 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -609.660488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.660488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.933976 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.279 local terms energy: -168.669716 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -601.391797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.391797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602186 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.007 local terms energy: -169.625044 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -588.176797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.457955 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.003 local terms energy: -155.388199 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -585.006003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130260 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.001 local terms energy: -156.204091 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -570.772379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.772379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186393 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.004 local terms energy: -152.376463 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -564.381078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.381078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574050 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.002 local terms energy: -140.413848 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -517.940396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.940396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.691282 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.037 local terms energy: -124.997786 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -554.165661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.530164 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.252 local terms energy: -137.519582 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -486.005969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.005969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.016033 (E_RNA) where: Base-Base interactions energy: -357.081 where: short stacking energy: -132.149 Base-Backbone interact. energy: -0.345 local terms energy: -129.589371 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -496.800052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.800052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645131 (E_RNA) where: Base-Base interactions energy: -359.905 where: short stacking energy: -133.288 Base-Backbone interact. energy: -0.295 local terms energy: -137.444791 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -601.803882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.803882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.973160 (E_RNA) where: Base-Base interactions energy: -441.834 where: short stacking energy: -171.546 Base-Backbone interact. energy: -0.001 local terms energy: -160.137824 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -602.223934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.223934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545934 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.002 local terms energy: -163.688895 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -595.523199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874178 (E_RNA) where: Base-Base interactions energy: -432.434 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.002 local terms energy: -163.707279 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -573.233677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.309410 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.042 local terms energy: -147.101617 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -564.039294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.263228 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.001 local terms energy: -151.855623 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -565.150992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.150992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.505353 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.001 local terms energy: -150.092513 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -553.942859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.942859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.493564 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.003 local terms energy: -153.145788 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -505.173731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.173731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.835704 (E_RNA) where: Base-Base interactions energy: -362.560 where: short stacking energy: -133.844 Base-Backbone interact. energy: -0.065 local terms energy: -143.210558 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -480.663938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.663938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.953661 (E_RNA) where: Base-Base interactions energy: -354.507 where: short stacking energy: -129.871 Base-Backbone interact. energy: -0.333 local terms energy: -127.114428 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -466.406629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.406629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.176184 (E_RNA) where: Base-Base interactions energy: -336.609 where: short stacking energy: -120.709 Base-Backbone interact. energy: 2.299 local terms energy: -133.865374 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -603.972708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.972708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.206815 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.001 local terms energy: -170.715165 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -594.672189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.672189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727970 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.000 local terms energy: -155.381984 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -597.833988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.833988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.133652 (E_RNA) where: Base-Base interactions energy: -434.232 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.002 local terms energy: -164.200994 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -581.315747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.315747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351396 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.001 local terms energy: -160.235766 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -561.115832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.115832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.430967 (E_RNA) where: Base-Base interactions energy: -420.149 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.002 local terms energy: -141.280069 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -581.005220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.317617 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.001 local terms energy: -161.355867 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -539.461977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.461977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.879637 (E_RNA) where: Base-Base interactions energy: -409.271 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.020 local terms energy: -130.588208 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -491.371933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.371933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.095681 (E_RNA) where: Base-Base interactions energy: -372.639 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.391 local terms energy: -122.065335 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -472.237324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.030842 (E_RNA) where: Base-Base interactions energy: -337.474 where: short stacking energy: -119.050 Base-Backbone interact. energy: 0.207 local terms energy: -137.763349 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -462.956692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.956692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.968606 (E_RNA) where: Base-Base interactions energy: -344.278 where: short stacking energy: -130.654 Base-Backbone interact. energy: -0.125 local terms energy: -121.899982 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -599.415372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897573 (E_RNA) where: Base-Base interactions energy: -430.894 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.001 local terms energy: -169.002917 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -600.652949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.652949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660113 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.001 local terms energy: -161.937626 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -589.077271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.325315 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.041 local terms energy: -162.155290 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.248 (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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -582.247697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.247697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.327204 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.001 local terms energy: -153.282317 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -578.177850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.177850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690678 (E_RNA) where: Base-Base interactions energy: -427.640 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.001 local terms energy: -151.049644 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -552.972516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.972516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.388459 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.002 local terms energy: -145.539403 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -555.546847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.546847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.264030 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.007 local terms energy: -153.137917 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -496.272923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.272923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.933218 (E_RNA) where: Base-Base interactions energy: -356.788 where: short stacking energy: -133.249 Base-Backbone interact. energy: 1.496 local terms energy: -149.641192 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -470.414389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.414389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.007822 (E_RNA) where: Base-Base interactions energy: -351.691 where: short stacking energy: -138.310 Base-Backbone interact. energy: 0.618 local terms energy: -122.934790 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -464.001725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.001725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.119599 (E_RNA) where: Base-Base interactions energy: -345.843 where: short stacking energy: -126.086 Base-Backbone interact. energy: 8.506 local terms energy: -128.782661 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 2.118 (S_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: 83 Temperature: 0.900000 Total energy: -603.236674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.535865 (E_RNA) where: Base-Base interactions energy: -433.039 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.007 local terms energy: -170.489996 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -596.878904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084123 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.001 local terms energy: -169.699174 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -596.314624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.314624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.519538 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.001 local terms energy: -169.047494 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -583.180409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.180409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492404 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.004 local terms energy: -163.345084 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -573.921794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.921794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.286797 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.004 local terms energy: -154.148774 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -576.590278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.336064 (E_RNA) where: Base-Base interactions energy: -426.627 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.007 local terms energy: -150.701634 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -558.112801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.112801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.339374 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.001 local terms energy: -150.718136 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -476.396115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.396115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.394751 (E_RNA) where: Base-Base interactions energy: -348.808 where: short stacking energy: -134.279 Base-Backbone interact. energy: 0.788 local terms energy: -132.899487 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -487.680154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.680154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.813566 (E_RNA) where: Base-Base interactions energy: -360.903 where: short stacking energy: -134.034 Base-Backbone interact. energy: 0.820 local terms energy: -129.730615 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -489.102962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.102962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.876294 (E_RNA) where: Base-Base interactions energy: -359.839 where: short stacking energy: -134.088 Base-Backbone interact. energy: -0.007 local terms energy: -135.029455 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -600.531695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.644521 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.001 local terms energy: -166.089587 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -596.507218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780540 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.042 local terms energy: -176.057519 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -584.664148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920995 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -164.655 Base-Backbone interact. energy: -1.182 local terms energy: -158.129981 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -577.064367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.520913 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.002 local terms energy: -152.735554 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -583.521920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.521920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.767211 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.003 local terms energy: -156.665159 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -556.620088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.316438 (E_RNA) where: Base-Base interactions energy: -410.121 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.011 local terms energy: -147.184190 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -505.623373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.623373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.190918 (E_RNA) where: Base-Base interactions energy: -378.263 where: short stacking energy: -144.544 Base-Backbone interact. energy: 1.400 local terms energy: -129.327537 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -543.006677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.006677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.327258 (E_RNA) where: Base-Base interactions energy: -406.432 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.016 local terms energy: -136.878820 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -473.677130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.677130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.907247 (E_RNA) where: Base-Base interactions energy: -352.484 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.025 local terms energy: -123.397876 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -477.260636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.260636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.697517 (E_RNA) where: Base-Base interactions energy: -345.914 where: short stacking energy: -126.882 Base-Backbone interact. energy: 0.343 local terms energy: -135.713285 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -596.322018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.322018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.602262 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.006 local terms energy: -164.566820 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -590.733123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.099236 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.001 local terms energy: -158.749945 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -591.905154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.905154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.375091 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.019 local terms energy: -164.491840 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -576.911917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.911917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217646 (E_RNA) where: Base-Base interactions energy: -417.907 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.000 local terms energy: -159.309993 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -572.695242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.695242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785276 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.004 local terms energy: -158.038211 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -551.908616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.908616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267266 (E_RNA) where: Base-Base interactions energy: -406.352 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.306 local terms energy: -145.609855 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -497.989535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.989535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.629176 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -131.340 Base-Backbone interact. energy: -0.678 local terms energy: -127.987629 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -557.236040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.236040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.951923 (E_RNA) where: Base-Base interactions energy: -416.718 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.001 local terms energy: -141.232502 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -483.044952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.044952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.735610 (E_RNA) where: Base-Base interactions energy: -369.615 where: short stacking energy: -135.886 Base-Backbone interact. energy: 1.109 local terms energy: -116.229641 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 1.691 (S_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: 85 Temperature: 1.350000 Total energy: -473.073828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.073828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.712441 (E_RNA) where: Base-Base interactions energy: -355.857 where: short stacking energy: -131.027 Base-Backbone interact. energy: 1.637 local terms energy: -122.904223 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -596.277513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.277513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426865 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.000 local terms energy: -161.183591 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -591.234693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.234693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.315492 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.001 local terms energy: -158.030849 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -584.930582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.930582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999352 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.002 local terms energy: -155.262850 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -592.275043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.548453 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.002 local terms energy: -153.456773 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -565.244892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.244892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.456196 (E_RNA) where: Base-Base interactions energy: -424.859 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.030 local terms energy: -140.567096 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -560.553164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.553164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.620627 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.001 local terms energy: -143.057825 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -564.442836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.442836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.930937 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.333 local terms energy: -158.962967 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -485.282825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.282825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.719825 (E_RNA) where: Base-Base interactions energy: -348.951 where: short stacking energy: -125.097 Base-Backbone interact. energy: -0.782 local terms energy: -138.987113 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -483.207214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.207214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.367452 (E_RNA) where: Base-Base interactions energy: -351.229 where: short stacking energy: -129.807 Base-Backbone interact. energy: 0.125 local terms energy: -134.262765 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -469.725433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.725433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.666737 (E_RNA) where: Base-Base interactions energy: -353.012 where: short stacking energy: -131.684 Base-Backbone interact. energy: -0.093 local terms energy: -119.562343 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -599.209083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.835739 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.000 local terms energy: -162.814528 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -586.040661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.221416 (E_RNA) where: Base-Base interactions energy: -433.577 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.053 local terms energy: -152.591778 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -589.767032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.947085 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.002 local terms energy: -158.894816 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -565.256073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.256073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877311 (E_RNA) where: Base-Base interactions energy: -416.291 where: short stacking energy: -155.494 Base-Backbone interact. energy: -0.795 local terms energy: -148.791115 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -571.736052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.736052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.994044 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.003 local terms energy: -154.354590 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -570.233165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.233165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393718 (E_RNA) where: Base-Base interactions energy: -426.501 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.003 local terms energy: -144.294353 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -566.496032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743716 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.013 local terms energy: -145.385585 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -509.905630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.905630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.563915 (E_RNA) where: Base-Base interactions energy: -367.841 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.262 local terms energy: -142.460921 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -475.993626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.993626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.440506 (E_RNA) where: Base-Base interactions energy: -356.399 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.053 local terms energy: -120.987750 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -461.476214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.476214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.365044 (E_RNA) where: Base-Base interactions energy: -353.833 where: short stacking energy: -137.159 Base-Backbone interact. energy: 1.909 local terms energy: -112.441401 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -597.171467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.171467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426890 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.001 local terms energy: -161.917084 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -592.168713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.339645 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.001 local terms energy: -165.333583 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -592.251222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544471 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.042 local terms energy: -169.270127 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -565.968796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.968796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.533589 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.054 local terms energy: -143.311920 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -571.113271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483653 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.012 local terms energy: -159.064910 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -570.046860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.046860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.305949 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -160.194 Base-Backbone interact. energy: 1.206 local terms energy: -148.086171 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -567.849491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.849491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.959423 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.001 local terms energy: -152.254778 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -498.244077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.244077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.982177 (E_RNA) where: Base-Base interactions energy: -367.282 where: short stacking energy: -137.755 Base-Backbone interact. energy: 2.071 local terms energy: -134.771054 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -488.208736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.208736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.649638 (E_RNA) where: Base-Base interactions energy: -369.050 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.358 local terms energy: -120.241865 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -455.910111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.910111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.600008 (E_RNA) where: Base-Base interactions energy: -338.497 where: short stacking energy: -130.983 Base-Backbone interact. energy: 1.256 local terms energy: -124.359268 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -596.050844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144235 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.003 local terms energy: -166.286900 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -604.447778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.447778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.503122 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.001 local terms energy: -168.821446 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -592.334805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513362 (E_RNA) where: Base-Base interactions energy: -430.407 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.001 local terms energy: -162.104995 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -577.714984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.714984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870610 (E_RNA) where: Base-Base interactions energy: -416.716 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.000 local terms energy: -161.153922 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -563.158478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587619 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.011 local terms energy: -158.024586 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -572.053544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.543099 (E_RNA) where: Base-Base interactions energy: -418.673 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.000 local terms energy: -155.527123 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -569.157382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314722 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.002 local terms energy: -147.522567 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -497.672557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.672557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.690733 (E_RNA) where: Base-Base interactions energy: -358.295 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.219 local terms energy: -140.176677 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -504.595586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.595586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.242100 (E_RNA) where: Base-Base interactions energy: -382.443 where: short stacking energy: -137.733 Base-Backbone interact. energy: 0.969 local terms energy: -123.768697 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -478.482513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.482513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.692879 (E_RNA) where: Base-Base interactions energy: -356.960 where: short stacking energy: -134.673 Base-Backbone interact. energy: -1.866 local terms energy: -123.866582 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -612.551955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.551955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.588198 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.238 local terms energy: -169.887304 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -601.457616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.704244 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.009 local terms energy: -167.431739 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -597.916024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.916024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048613 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.002 local terms energy: -162.330391 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -575.711421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.833422 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.005 local terms energy: -152.645498 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -581.209517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.209517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626356 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.001 local terms energy: -151.288206 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -556.217849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.217849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.541444 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.706 local terms energy: -140.789800 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -499.039682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.039682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.587576 (E_RNA) where: Base-Base interactions energy: -368.000 where: short stacking energy: -135.987 Base-Backbone interact. energy: -0.190 local terms energy: -132.398018 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -559.177403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.177403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878050 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.001 local terms energy: -153.645140 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -477.528251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.528251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.333024 (E_RNA) where: Base-Base interactions energy: -355.064 where: short stacking energy: -134.423 Base-Backbone interact. energy: -1.219 local terms energy: -128.546033 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 6.805 (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: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -482.864014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.864014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.164527 (E_RNA) where: Base-Base interactions energy: -356.538 where: short stacking energy: -127.518 Base-Backbone interact. energy: -0.717 local terms energy: -126.909259 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -608.934749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.934749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.987600 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.001 local terms energy: -170.577125 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -594.477702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.477702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593222 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.001 local terms energy: -147.959505 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -590.660169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.660169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978995 (E_RNA) where: Base-Base interactions energy: -429.012 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.008 local terms energy: -163.517052 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -586.413595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.413595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719450 (E_RNA) where: Base-Base interactions energy: -433.503 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.290 local terms energy: -152.925895 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -574.887985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.887985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152071 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.000 local terms energy: -153.472079 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -574.205252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.205252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.416246 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.003 local terms energy: -156.015296 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -481.899461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.899461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.387330 (E_RNA) where: Base-Base interactions energy: -359.940 where: short stacking energy: -134.371 Base-Backbone interact. energy: 0.973 local terms energy: -128.419950 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -553.847267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214919 (E_RNA) where: Base-Base interactions energy: -405.025 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.010 local terms energy: -149.179437 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -494.427113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.427113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.652554 (E_RNA) where: Base-Base interactions energy: -368.537 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.594 local terms energy: -133.795046 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -466.147413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.147413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.408547 (E_RNA) where: Base-Base interactions energy: -346.897 where: short stacking energy: -129.364 Base-Backbone interact. energy: -0.432 local terms energy: -124.299285 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -601.722828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.769888 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.001 local terms energy: -167.189128 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -600.294208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392965 (E_RNA) where: Base-Base interactions energy: -436.631 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.000 local terms energy: -163.761050 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -592.616258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.736616 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.001 local terms energy: -167.938269 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -582.020359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.020359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.782820 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.005 local terms energy: -153.304725 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -568.196180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.196180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.380010 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.014 local terms energy: -148.981727 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -574.455466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.455466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.791623 (E_RNA) where: Base-Base interactions energy: -415.416 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.004 local terms energy: -159.372358 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -557.210812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.210812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.331641 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.004 local terms energy: -140.235448 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -491.659072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.864052 (E_RNA) where: Base-Base interactions energy: -356.790 where: short stacking energy: -138.286 Base-Backbone interact. energy: 2.091 local terms energy: -139.165025 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -481.792959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.792959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.357503 (E_RNA) where: Base-Base interactions energy: -360.925 where: short stacking energy: -134.987 Base-Backbone interact. energy: 1.277 local terms energy: -125.553070 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -481.511410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.511410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.620633 (E_RNA) where: Base-Base interactions energy: -364.832 where: short stacking energy: -138.702 Base-Backbone interact. energy: -0.312 local terms energy: -118.554248 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -605.623879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.623879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.833079 (E_RNA) where: Base-Base interactions energy: -439.833 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.043 local terms energy: -165.957007 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -590.336954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.336954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052921 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.158 local terms energy: -164.869570 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -592.652052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.652052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.906106 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.001 local terms energy: -159.884618 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -588.545697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.831637 (E_RNA) where: Base-Base interactions energy: -429.642 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.016 local terms energy: -159.173791 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -578.769939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018616 (E_RNA) where: Base-Base interactions energy: -423.217 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.413 local terms energy: -155.388292 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -564.079500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.602983 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.001 local terms energy: -159.704949 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -551.044194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.044194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.623216 (E_RNA) where: Base-Base interactions energy: -419.420 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.003 local terms energy: -132.365177 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -510.956579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.956579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.238141 (E_RNA) where: Base-Base interactions energy: -375.591 where: short stacking energy: -136.010 Base-Backbone interact. energy: 1.103 local terms energy: -138.542287 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -478.630691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.630691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.188088 (E_RNA) where: Base-Base interactions energy: -353.551 where: short stacking energy: -127.265 Base-Backbone interact. energy: 0.018 local terms energy: -127.654771 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -496.559358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.559358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.391205 (E_RNA) where: Base-Base interactions energy: -364.720 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.627 local terms energy: -132.043754 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -593.864669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.864669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077256 (E_RNA) where: Base-Base interactions energy: -433.389 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.001 local terms energy: -160.687473 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -595.248546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.248546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.702600 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.041 local terms energy: -164.415936 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -584.564863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.564863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804226 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.002 local terms energy: -154.065144 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -585.079542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.079542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133831 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.046 local terms energy: -161.872493 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -582.419861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.664810 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.002 local terms energy: -153.911819 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -567.181262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.181262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414052 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.002 local terms energy: -145.794995 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -557.109166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.109166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.517939 (E_RNA) where: Base-Base interactions energy: -410.731 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.001 local terms energy: -146.786127 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -497.539226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.539226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.694621 (E_RNA) where: Base-Base interactions energy: -372.550 where: short stacking energy: -138.917 Base-Backbone interact. energy: -0.825 local terms energy: -127.341070 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -486.089175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.089175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.494119 (E_RNA) where: Base-Base interactions energy: -360.879 where: short stacking energy: -136.683 Base-Backbone interact. energy: -0.363 local terms energy: -134.784062 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -500.100267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.100267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.516196 (E_RNA) where: Base-Base interactions energy: -367.507 where: short stacking energy: -141.423 Base-Backbone interact. energy: 1.303 local terms energy: -137.311984 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 3.416 (S_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: 95 Temperature: 0.900000 Total energy: -601.621062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.621062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.703091 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.000 local terms energy: -162.076316 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -599.768228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.768228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.945078 (E_RNA) where: Base-Base interactions energy: -441.146 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.001 local terms energy: -158.798185 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -588.230445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.230445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383832 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.244 local terms energy: -146.598302 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -580.525913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.939999 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.005 local terms energy: -154.403434 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -570.786851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.786851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128991 (E_RNA) where: Base-Base interactions energy: -421.116 where: short stacking energy: -166.489 Base-Backbone interact. energy: 1.229 local terms energy: -151.241571 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -562.451083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.451083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.791653 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.173 local terms energy: -148.515902 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -562.448920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.448920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.815221 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.280 local terms energy: -144.080972 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -506.375906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.375906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.189225 (E_RNA) where: Base-Base interactions energy: -378.464 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.939 local terms energy: -127.786924 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -490.081432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.081432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.871796 (E_RNA) where: Base-Base interactions energy: -352.131 where: short stacking energy: -134.656 Base-Backbone interact. energy: 0.116 local terms energy: -141.323513 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -499.933673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.933673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.648156 (E_RNA) where: Base-Base interactions energy: -375.732 where: short stacking energy: -137.645 Base-Backbone interact. energy: -0.002 local terms energy: -124.914122 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -599.259182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.259182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.587065 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.002 local terms energy: -159.285393 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -590.001904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.001904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.264983 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.000 local terms energy: -167.610572 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -582.492570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.492570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724449 (E_RNA) where: Base-Base interactions energy: -428.962 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.001 local terms energy: -153.761589 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -587.886651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.886651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107669 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.004 local terms energy: -157.901216 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -579.532332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693239 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.001 local terms energy: -158.646538 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -560.970477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.970477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.275637 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.001 local terms energy: -140.570196 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -568.982340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.982340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.453736 (E_RNA) where: Base-Base interactions energy: -409.616 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.000 local terms energy: -159.837612 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -495.775847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.775847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.338148 (E_RNA) where: Base-Base interactions energy: -373.031 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.562 local terms energy: -122.745381 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -506.985980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.985980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.535105 (E_RNA) where: Base-Base interactions energy: -380.682 where: short stacking energy: -142.145 Base-Backbone interact. energy: 1.252 local terms energy: -128.104974 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -489.170420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.170420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.073825 (E_RNA) where: Base-Base interactions energy: -367.263 where: short stacking energy: -137.510 Base-Backbone interact. energy: -2.096 local terms energy: -121.715651 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.903 (S_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: 97 Temperature: 0.900000 Total energy: -600.472812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.472812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.709108 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.016 local terms energy: -160.904295 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -594.409002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.409002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625677 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -169.142 Base-Backbone interact. energy: -0.283 local terms energy: -159.252250 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -587.601213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.601213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722533 (E_RNA) where: Base-Base interactions energy: -427.730 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.003 local terms energy: -161.649617 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -581.510000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.666316 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.000 local terms energy: -155.170182 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -574.473925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.684349 (E_RNA) where: Base-Base interactions energy: -422.120 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.003 local terms energy: -152.562010 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -570.494404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.494404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890850 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.001 local terms energy: -143.836719 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -567.792956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.792956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.073889 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.004 local terms energy: -147.301427 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -512.953881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.953881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131085 (E_RNA) where: Base-Base interactions energy: -375.133 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.003 local terms energy: -137.995623 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -488.963147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.963147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.370462 (E_RNA) where: Base-Base interactions energy: -361.562 where: short stacking energy: -136.298 Base-Backbone interact. energy: -0.568 local terms energy: -133.240144 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -497.377550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.377550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.487833 (E_RNA) where: Base-Base interactions energy: -359.908 where: short stacking energy: -134.811 Base-Backbone interact. energy: 0.365 local terms energy: -138.944557 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -599.441207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.745796 (E_RNA) where: Base-Base interactions energy: -439.499 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.123 local terms energy: -160.124188 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -592.542762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.542762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.741417 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.007 local terms energy: -168.780349 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -590.562924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.562924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.791551 (E_RNA) where: Base-Base interactions energy: -438.351 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.004 local terms energy: -152.436634 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -583.716521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.716521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.845383 (E_RNA) where: Base-Base interactions energy: -420.572 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.002 local terms energy: -163.271872 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -574.910601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.910601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.265544 (E_RNA) where: Base-Base interactions energy: -416.416 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.631 local terms energy: -158.279979 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.355 (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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -559.265796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782406 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.008 local terms energy: -146.916701 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -560.228998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.228998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663537 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -158.935 Base-Backbone interact. energy: 0.217 local terms energy: -138.841425 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -503.951016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.263957 (E_RNA) where: Base-Base interactions energy: -378.821 where: short stacking energy: -142.251 Base-Backbone interact. energy: -0.651 local terms energy: -125.791605 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -480.151636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.151636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.498231 (E_RNA) where: Base-Base interactions energy: -366.362 where: short stacking energy: -141.854 Base-Backbone interact. energy: -0.244 local terms energy: -120.891844 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -505.874271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.874271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.779728 (E_RNA) where: Base-Base interactions energy: -362.191 where: short stacking energy: -135.680 Base-Backbone interact. energy: -0.081 local terms energy: -145.131560 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -596.747037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.747037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.946969 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.000 local terms energy: -156.398281 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -588.926346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358889 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.011 local terms energy: -162.560029 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -586.629549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729816 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.000 local terms energy: -159.672469 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -596.248312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.303194 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.000 local terms energy: -165.505557 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -576.895150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.895150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.180049 (E_RNA) where: Base-Base interactions energy: -423.276 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.125 local terms energy: -154.920692 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -564.045510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319439 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.221 local terms energy: -152.092419 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -550.882970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.882970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.015237 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.003 local terms energy: -139.927218 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -509.659211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.659211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.017059 (E_RNA) where: Base-Base interactions energy: -385.103 where: short stacking energy: -144.270 Base-Backbone interact. energy: -0.552 local terms energy: -127.361489 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -504.714543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.714543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.848849 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -138.266 Base-Backbone interact. energy: -0.120 local terms energy: -135.192667 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -480.837196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.837196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.888468 (E_RNA) where: Base-Base interactions energy: -352.046 where: short stacking energy: -124.031 Base-Backbone interact. energy: 0.826 local terms energy: -130.668480 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -594.018588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268834 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.001 local terms energy: -156.205210 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -592.636078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959026 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.238 local terms energy: -168.157956 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -601.249434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.249434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.415757 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.002 local terms energy: -165.678925 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -53.957 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -585.977152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.977152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345672 (E_RNA) where: Base-Base interactions energy: -420.514 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.002 local terms energy: -165.830104 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -575.662540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.662540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375794 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.011 local terms energy: -159.133652 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -573.257326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580688 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.157 local terms energy: -157.708300 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -557.850865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986316 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.011 local terms energy: -137.926058 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -493.731925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.731925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.546145 (E_RNA) where: Base-Base interactions energy: -363.044 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.497 local terms energy: -138.004866 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -509.854415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.854415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.706899 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.039 local terms energy: -132.279767 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -481.519524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.519524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.882416 (E_RNA) where: Base-Base interactions energy: -357.896 where: short stacking energy: -131.371 Base-Backbone interact. energy: 0.033 local terms energy: -128.047831 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -598.941789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334728 (E_RNA) where: Base-Base interactions energy: -440.656 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.001 local terms energy: -158.677384 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -588.221473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523914 (E_RNA) where: Base-Base interactions energy: -426.864 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.001 local terms energy: -161.658923 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -608.358915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.358915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644747 (E_RNA) where: Base-Base interactions energy: -437.547 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.000 local terms energy: -171.096959 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -577.650981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.650981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.063364 (E_RNA) where: Base-Base interactions energy: -427.231 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.008 local terms energy: -150.824386 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -569.171600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.171600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.618629 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.008 local terms energy: -148.354775 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -576.143986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.590194 (E_RNA) where: Base-Base interactions energy: -427.572 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.014 local terms energy: -149.004028 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -569.431052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591862 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.001 local terms energy: -159.518597 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -511.457991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.457991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.888208 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.250 local terms energy: -118.138340 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -488.670457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.670457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.694521 (E_RNA) where: Base-Base interactions energy: -365.955 where: short stacking energy: -137.907 Base-Backbone interact. energy: -0.929 local terms energy: -124.810210 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 3.024 (S_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: 101 Temperature: 1.350000 Total energy: -526.300018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.300018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.655778 (E_RNA) where: Base-Base interactions energy: -392.311 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.005 local terms energy: -135.330144 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -590.161731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.161731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289551 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.016 local terms energy: -161.380072 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -594.130775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.130775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.481500 (E_RNA) where: Base-Base interactions energy: -431.897 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.002 local terms energy: -162.582383 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -597.837687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.837687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.110131 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.002 local terms energy: -161.203663 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -577.987869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.987869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070258 (E_RNA) where: Base-Base interactions energy: -420.310 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.002 local terms energy: -157.758266 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -575.047283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.047283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541508 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.004 local terms energy: -159.921554 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -580.614799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.098470 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.043 local terms energy: -160.182935 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -578.850055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.850055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.525011 (E_RNA) where: Base-Base interactions energy: -427.229 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.012 local terms energy: -152.283801 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.675 (S_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: 102 Temperature: 1.250000 Total energy: -523.400436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.400436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.691501 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -143.367 Base-Backbone interact. energy: -0.060 local terms energy: -128.835381 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -545.805105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.463403 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.001 local terms energy: -142.667032 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -507.449237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.449237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.047521 (E_RNA) where: Base-Base interactions energy: -381.627 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.780 local terms energy: -127.480795 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -594.661037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.661037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874621 (E_RNA) where: Base-Base interactions energy: -438.662 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.017 local terms energy: -156.194949 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -615.393607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.393607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.518155 (E_RNA) where: Base-Base interactions energy: -442.266 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.041 local terms energy: -173.210293 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -601.915264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.915264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.137648 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.001 local terms energy: -169.125449 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -587.895330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101535 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.005 local terms energy: -167.410896 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -578.491963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.491963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174459 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.008 local terms energy: -165.218143 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -574.969232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281490 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.001 local terms energy: -151.562645 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -568.539500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.920115 (E_RNA) where: Base-Base interactions energy: -424.652 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.000 local terms energy: -144.267471 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -552.330759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.330759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.007157 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.012 local terms energy: -139.157581 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -501.673227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.673227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.101278 (E_RNA) where: Base-Base interactions energy: -366.009 where: short stacking energy: -130.149 Base-Backbone interact. energy: -0.033 local terms energy: -136.059474 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -502.943879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.943879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.671542 (E_RNA) where: Base-Base interactions energy: -378.178 where: short stacking energy: -140.945 Base-Backbone interact. energy: 0.396 local terms energy: -126.218651 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -608.524143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.524143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.998955 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.001 local terms energy: -174.535430 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -595.132847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.395171 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.002 local terms energy: -164.008153 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -598.479418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631092 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.000 local terms energy: -163.203357 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -592.098781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.098781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.443796 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.005 local terms energy: -161.586780 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -571.502522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.502522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965090 (E_RNA) where: Base-Base interactions energy: -416.259 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.012 local terms energy: -155.710685 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -570.072123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.072123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.328996 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -159.738 Base-Backbone interact. energy: 0.223 local terms energy: -149.937551 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -556.762061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.762061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.852765 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.005 local terms energy: -139.132969 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -564.339188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.339188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545786 (E_RNA) where: Base-Base interactions energy: -412.843 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.005 local terms energy: -151.697869 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -502.123102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.123102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839990 (E_RNA) where: Base-Base interactions energy: -376.978 where: short stacking energy: -136.327 Base-Backbone interact. energy: -0.882 local terms energy: -124.979982 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -492.351088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.351088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.241116 (E_RNA) where: Base-Base interactions energy: -364.045 where: short stacking energy: -129.846 Base-Backbone interact. energy: -0.084 local terms energy: -129.112759 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -605.078554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.078554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.384145 (E_RNA) where: Base-Base interactions energy: -429.422 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.012 local terms energy: -175.950489 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -597.819882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.035458 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.290 local terms energy: -167.249171 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -599.179411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.179411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507393 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.000 local terms energy: -166.311733 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -586.474469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.474469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658127 (E_RNA) where: Base-Base interactions energy: -427.646 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.010 local terms energy: -159.002690 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -584.043271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.403853 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.000 local terms energy: -155.293650 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -572.846508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.846508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975713 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.003 local terms energy: -147.699325 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -553.972338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.972338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.169302 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.575 local terms energy: -137.021167 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -553.632097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.632097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.094496 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.007 local terms energy: -140.195966 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -512.902142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.902142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.050655 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -140.503 Base-Backbone interact. energy: -0.738 local terms energy: -131.189588 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -42.619 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -498.496427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.496427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.138277 (E_RNA) where: Base-Base interactions energy: -369.858 where: short stacking energy: -131.876 Base-Backbone interact. energy: 0.187 local terms energy: -129.560296 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -608.311636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.311636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.540516 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.000 local terms energy: -169.288768 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -599.122070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.122070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.323698 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.044 local terms energy: -165.297956 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -584.022699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.022699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.173057 (E_RNA) where: Base-Base interactions energy: -431.616 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.006 local terms energy: -152.550996 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -575.350584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.350584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747127 (E_RNA) where: Base-Base interactions energy: -424.916 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.157 local terms energy: -151.705154 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -578.980834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.980834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162508 (E_RNA) where: Base-Base interactions energy: -430.158 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.289 local terms energy: -148.715380 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -576.865767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.990055 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.004 local terms energy: -154.609078 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -559.513451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.513451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831201 (E_RNA) where: Base-Base interactions energy: -411.459 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.006 local terms energy: -148.365453 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -537.016190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.016190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.273415 (E_RNA) where: Base-Base interactions energy: -402.733 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.010 local terms energy: -134.529994 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -500.505607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.505607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.892293 (E_RNA) where: Base-Base interactions energy: -376.144 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.053 local terms energy: -124.858212 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -490.236998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.236998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.815915 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -140.238 Base-Backbone interact. energy: -1.219 local terms energy: -133.018549 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -604.603858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.603858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.928701 (E_RNA) where: Base-Base interactions energy: -436.085 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.001 local terms energy: -168.843105 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -593.566169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.810015 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.041 local terms energy: -160.585693 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -591.831654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.831654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.026651 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.241 local terms energy: -164.142040 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -590.435367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718618 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -151.502376 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -573.365625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.365625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.812802 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.000 local terms energy: -152.504330 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -572.746197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.093079 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.000 local terms energy: -159.704613 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -566.531688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.531688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810179 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.001 local terms energy: -145.113761 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -560.695889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.695889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.151322 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.043 local terms energy: -148.303963 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -514.728443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.728443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.173268 (E_RNA) where: Base-Base interactions energy: -381.923 where: short stacking energy: -142.595 Base-Backbone interact. energy: -0.075 local terms energy: -133.175362 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -501.321069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.321069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.972548 (E_RNA) where: Base-Base interactions energy: -380.649 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.687 local terms energy: -120.985703 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -601.294497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.294497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433158 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.001 local terms energy: -169.673069 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -598.094811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.094811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.407870 (E_RNA) where: Base-Base interactions energy: -441.234 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.001 local terms energy: -157.172162 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -602.196322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.486653 (E_RNA) where: Base-Base interactions energy: -438.195 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.575 local terms energy: -163.716710 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -591.801326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.801326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056156 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.000 local terms energy: -158.886564 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -571.409384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.550558 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.003 local terms energy: -144.434423 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -564.108492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.108492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.537367 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.015 local terms energy: -152.422058 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -574.127971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233135 (E_RNA) where: Base-Base interactions energy: -419.558 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.048 local terms energy: -154.627799 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -554.136727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.136727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.668298 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.004 local terms energy: -150.111792 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -511.433531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.433531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.766158 (E_RNA) where: Base-Base interactions energy: -387.958 where: short stacking energy: -146.675 Base-Backbone interact. energy: -1.041 local terms energy: -123.426904 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -499.502231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.502231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.304516 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.029 local terms energy: -122.561190 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -608.383691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.383691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.532644 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -176.284 Base-Backbone interact. energy: -0.001 local terms energy: -166.246633 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -603.227631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.227631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341437 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.001 local terms energy: -173.942178 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -593.294225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.294225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804211 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -166.189 Base-Backbone interact. energy: -0.000 local terms energy: -164.706845 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -591.773950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.020720 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -174.501 Base-Backbone interact. energy: -0.003 local terms energy: -156.198242 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -572.231487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.345583 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.003 local terms energy: -141.969548 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -579.113619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877601 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.001 local terms energy: -155.942441 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -547.995356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.995356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.742679 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.004 local terms energy: -136.249173 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -514.254690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.254690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.576368 (E_RNA) where: Base-Base interactions energy: -377.039 where: short stacking energy: -139.560 Base-Backbone interact. energy: -1.079 local terms energy: -136.555693 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.322 (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: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -541.105005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.105005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312783 (E_RNA) where: Base-Base interactions energy: -399.451 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.003 local terms energy: -141.859611 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -462.861820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.861820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.806010 (E_RNA) where: Base-Base interactions energy: -343.629 where: short stacking energy: -124.765 Base-Backbone interact. energy: 0.907 local terms energy: -122.084467 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 1.944 (S_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: 110 Temperature: 0.900000 Total energy: -601.686513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.919000 (E_RNA) where: Base-Base interactions energy: -439.348 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.002 local terms energy: -165.681330 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -596.054153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282566 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.280 local terms energy: -165.950317 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -594.367383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628664 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.712 local terms energy: -160.663126 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -580.497816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.497816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.737232 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.002 local terms energy: -152.137224 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -564.179434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.179434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.447100 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.799 local terms energy: -148.675111 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -564.643875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.643875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.053922 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.003 local terms energy: -149.348751 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -559.727411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.727411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278647 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.003 local terms energy: -146.447768 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -522.852932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.852932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.481118 (E_RNA) where: Base-Base interactions energy: -390.824 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.716 local terms energy: -132.286633 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -549.147745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.147745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.538968 (E_RNA) where: Base-Base interactions energy: -407.596 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.002 local terms energy: -141.940638 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -473.053055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.053055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.931179 (E_RNA) where: Base-Base interactions energy: -349.940 where: short stacking energy: -137.129 Base-Backbone interact. energy: 0.022 local terms energy: -126.013004 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 2.878 (S_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: 111 Temperature: 0.900000 Total energy: -603.183611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.183611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.543250 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -174.957 Base-Backbone interact. energy: -0.000 local terms energy: -167.730751 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -596.338893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.338893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.453138 (E_RNA) where: Base-Base interactions energy: -433.442 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.005 local terms energy: -163.006444 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -575.211041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.496041 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.002 local terms energy: -149.895740 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -575.346617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.346617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733049 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.001 local terms energy: -147.848132 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -572.928013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090125 (E_RNA) where: Base-Base interactions energy: -415.372 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.224 local terms energy: -157.494374 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -580.336360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.336360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492750 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.239 local terms energy: -162.820444 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -558.340836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.340836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.566415 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.001 local terms energy: -150.335503 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -525.772692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.772692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.104919 (E_RNA) where: Base-Base interactions energy: -398.444 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.596 local terms energy: -131.872588 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -533.127603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.127603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599607 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.065 local terms energy: -147.023642 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -468.491356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.491356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.101481 (E_RNA) where: Base-Base interactions energy: -347.524 where: short stacking energy: -126.556 Base-Backbone interact. energy: -0.010 local terms energy: -128.158827 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -611.892205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.954481 (E_RNA) where: Base-Base interactions energy: -448.561 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.008 local terms energy: -164.370005 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -598.179290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.179290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296902 (E_RNA) where: Base-Base interactions energy: -431.332 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.003 local terms energy: -167.713153 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -592.104214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.104214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.177645 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.159 local terms energy: -168.488104 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -582.559099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.812510 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.043 local terms energy: -154.284795 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -576.452617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659344 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.001 local terms energy: -157.269527 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -571.740996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.740996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.338739 (E_RNA) where: Base-Base interactions energy: -418.746 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.000 local terms energy: -153.592342 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -534.054865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.483722 (E_RNA) where: Base-Base interactions energy: -407.392 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.826 local terms energy: -129.378729 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -559.430539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.430539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.794787 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.002 local terms energy: -149.388988 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -553.017594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.017594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.620414 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.000 local terms energy: -144.370889 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -456.817457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.817457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.762000 (E_RNA) where: Base-Base interactions energy: -333.676 where: short stacking energy: -122.212 Base-Backbone interact. energy: -0.047 local terms energy: -129.039102 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -598.859461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.021496 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.001 local terms energy: -162.535917 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.162 (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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -598.506422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.837756 (E_RNA) where: Base-Base interactions energy: -428.082 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.001 local terms energy: -170.755496 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -584.215030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.215030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.576421 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.001 local terms energy: -161.931739 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -579.044905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.611581 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.003 local terms energy: -153.265406 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -574.241610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.241610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.530034 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.045 local terms energy: -153.237860 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -565.211101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.464869 (E_RNA) where: Base-Base interactions energy: -412.640 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.001 local terms energy: -152.823366 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -522.336231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.336231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.551792 (E_RNA) where: Base-Base interactions energy: -387.217 where: short stacking energy: -143.973 Base-Backbone interact. energy: -1.533 local terms energy: -136.386305 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -564.825609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.223435 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.001 local terms energy: -157.987650 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -550.432602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.432602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.837263 (E_RNA) where: Base-Base interactions energy: -405.390 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.005 local terms energy: -145.442126 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -502.650265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.650265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.326459 (E_RNA) where: Base-Base interactions energy: -368.861 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.292 local terms energy: -135.173507 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 1.676 (S_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: 114 Temperature: 0.900000 Total energy: -609.487275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.487275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.551634 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -167.338853 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -607.514920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.514920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.793828 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.039 local terms energy: -167.147857 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -593.404895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.404895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617922 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.001 local terms energy: -164.685676 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -583.931038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105265 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.001 local terms energy: -159.527432 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -576.077467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.077467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.552625 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.004 local terms energy: -159.480092 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -572.505582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.505582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.659998 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.001 local terms energy: -151.439611 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -555.878013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.878013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342585 (E_RNA) where: Base-Base interactions energy: -408.311 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.005 local terms energy: -148.026990 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -506.468767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.468767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.046842 (E_RNA) where: Base-Base interactions energy: -377.261 where: short stacking energy: -137.532 Base-Backbone interact. energy: -0.854 local terms energy: -131.840553 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -549.392858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.392858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756639 (E_RNA) where: Base-Base interactions energy: -412.578 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.002 local terms energy: -137.176573 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -537.985031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.985031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.510114 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -149.098 Base-Backbone interact. energy: 2.459 local terms energy: -148.396863 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -610.298082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.298082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.442728 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.002 local terms energy: -166.712783 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -594.809538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060241 (E_RNA) where: Base-Base interactions energy: -427.022 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.001 local terms energy: -168.036732 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -587.761915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199554 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.001 local terms energy: -154.248885 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -579.771245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932990 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.001 local terms energy: -156.729508 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -581.019424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.396844 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.004 local terms energy: -159.263485 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -574.483941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.483941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.800469 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.002 local terms energy: -150.360093 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -568.246624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.246624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618722 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.001 local terms energy: -146.004789 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -559.905770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.366885 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.009 local terms energy: -154.820399 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -505.479913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.479913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.138781 (E_RNA) where: Base-Base interactions energy: -384.079 where: short stacking energy: -143.814 Base-Backbone interact. energy: -1.422 local terms energy: -122.940568 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -540.015842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.015842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.419041 (E_RNA) where: Base-Base interactions energy: -395.939 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.242 local terms energy: -144.238123 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -605.464419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.464419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.721746 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.005 local terms energy: -166.106359 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -601.888183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.888183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.094001 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.001 local terms energy: -163.304676 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -593.504741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.504741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847181 (E_RNA) where: Base-Base interactions energy: -434.123 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.291 local terms energy: -159.433549 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -580.700438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.700438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273447 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -163.870 Base-Backbone interact. energy: -0.000 local terms energy: -159.188458 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -586.316330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.316330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.519787 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.042 local terms energy: -158.939123 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -565.936635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223130 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.001 local terms energy: -146.302292 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -559.365692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.365692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.577252 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.004 local terms energy: -145.809415 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -561.062252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.062252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200140 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.010 local terms energy: -142.713376 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -546.901062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.901062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.415184 (E_RNA) where: Base-Base interactions energy: -411.259 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.017 local terms energy: -136.139326 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -503.689648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.689648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.195769 (E_RNA) where: Base-Base interactions energy: -391.061 where: short stacking energy: -138.747 Base-Backbone interact. energy: 1.138 local terms energy: -116.834767 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -607.766553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.766553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.262372 (E_RNA) where: Base-Base interactions energy: -438.125 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.280 local terms energy: -169.857459 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -589.098827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.285297 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.094 local terms energy: -153.366067 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -580.971209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.971209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.080958 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.001 local terms energy: -151.929331 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -578.758860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.097878 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.014 local terms energy: -155.305369 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -578.916826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174155 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.001 local terms energy: -152.507905 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -566.643618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.643618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.119000 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.156 local terms energy: -156.468929 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -565.951971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.069601 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.042 local terms energy: -155.775004 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -556.280804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.280804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514151 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.003 local terms energy: -144.738855 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -549.526626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.526626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.982361 (E_RNA) where: Base-Base interactions energy: -404.597 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.001 local terms energy: -145.384391 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -513.375596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.375596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.738819 (E_RNA) where: Base-Base interactions energy: -390.613 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.759 local terms energy: -123.460877 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -604.484266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.484266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.521881 (E_RNA) where: Base-Base interactions energy: -440.907 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.001 local terms energy: -163.614000 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -609.040420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.040420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.192196 (E_RNA) where: Base-Base interactions energy: -443.402 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.172 local terms energy: -165.618289 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -583.304478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.696495 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.634 local terms energy: -152.335615 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -576.018223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068271 (E_RNA) where: Base-Base interactions energy: -418.183 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.123 local terms energy: -157.762306 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -580.675358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.675358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060790 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.002 local terms energy: -149.950927 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -564.661471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.835037 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.004 local terms energy: -160.407096 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -553.987687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.987687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.477929 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.321 local terms energy: -151.058414 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -550.502123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942742 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.246 local terms energy: -135.392953 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -534.949079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.949079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.548964 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.399 local terms energy: -122.568029 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -535.522358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.522358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.099588 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.167 local terms energy: -136.919281 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -592.236537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.236537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360200 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -158.450635 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -591.645158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739836 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.001 local terms energy: -155.431406 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -592.860929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.860929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133938 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.590 local terms energy: -155.582584 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -584.493648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.493648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.850082 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.696 local terms energy: -162.719120 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -575.493213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.836771 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.046 local terms energy: -156.590188 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -565.476132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663771 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.211 local terms energy: -145.692630 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -559.644016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.045312 (E_RNA) where: Base-Base interactions energy: -416.522 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.128 local terms energy: -143.828211 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -554.145805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.145805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.813033 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.242 local terms energy: -138.540548 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -526.091346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.091346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.998117 (E_RNA) where: Base-Base interactions energy: -389.883 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.448 local terms energy: -136.903432 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -541.488728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.488728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858967 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -153.101 Base-Backbone interact. energy: 0.333 local terms energy: -149.154553 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -593.865317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.137732 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.197 local terms energy: -161.351591 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -593.781163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994530 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.002 local terms energy: -156.709651 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -598.557532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.557532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.044952 (E_RNA) where: Base-Base interactions energy: -434.355 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.158 local terms energy: -164.844389 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.487 (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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -595.003770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.003770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.485444 (E_RNA) where: Base-Base interactions energy: -434.407 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.014 local terms energy: -161.064204 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -568.645497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.645497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828101 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.000 local terms energy: -154.890633 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -570.682777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.682777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034976 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.021 local terms energy: -148.751872 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -562.600299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.600299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.988492 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.004 local terms energy: -144.943925 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -550.513608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.513608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092133 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.011 local terms energy: -139.764709 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -538.795105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.795105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.998348 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.002 local terms energy: -142.611482 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -520.477140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.477140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196027 (E_RNA) where: Base-Base interactions energy: -388.134 where: short stacking energy: -144.038 Base-Backbone interact. energy: -0.675 local terms energy: -132.386402 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -599.956964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.956964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316279 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.001 local terms energy: -166.411700 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -598.568098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.725604 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.001 local terms energy: -168.429621 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -588.059545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.059545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.694832 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.001 local terms energy: -159.821219 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -577.225269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640824 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.001 local terms energy: -153.025999 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -581.111198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.111198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.900730 (E_RNA) where: Base-Base interactions energy: -422.576 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.000 local terms energy: -159.323991 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -568.164176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.038215 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.009 local terms energy: -154.711714 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -558.078197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.078197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.191952 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.001 local terms energy: -141.567896 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -557.212685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886767 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.293 local terms energy: -139.967472 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -536.255052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.255052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.435693 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.021 local terms energy: -133.685386 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -511.040328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.040328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.099638 (E_RNA) where: Base-Base interactions energy: -377.130 where: short stacking energy: -143.459 Base-Backbone interact. energy: 0.771 local terms energy: -135.741354 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 1.059 (S_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: 122 Temperature: 0.900000 Total energy: -603.803118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.803118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.019985 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -172.529 Base-Backbone interact. energy: -0.293 local terms energy: -166.563782 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -600.384183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.384183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591426 (E_RNA) where: Base-Base interactions energy: -435.704 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.002 local terms energy: -164.885436 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -585.903233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333695 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.001 local terms energy: -155.816131 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -570.627285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.627285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950137 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.004 local terms energy: -144.419529 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -578.110247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.110247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.280900 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.002 local terms energy: -155.265451 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -575.071885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505392 (E_RNA) where: Base-Base interactions energy: -422.956 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.001 local terms energy: -152.547949 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -557.823061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.823061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.920378 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.293 local terms energy: -138.294974 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -553.265115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.265115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.380854 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.002 local terms energy: -146.467996 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -513.124930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.124930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.982421 (E_RNA) where: Base-Base interactions energy: -384.248 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.163 local terms energy: -129.570952 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -505.541172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.718085 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.509 local terms energy: -121.360673 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -595.036393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.036393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.077393 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.001 local terms energy: -166.848563 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -596.557609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.557609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.699534 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.045 local terms energy: -161.246932 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -599.983080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091079 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.001 local terms energy: -161.194405 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -586.960320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.960320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.362137 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.005 local terms energy: -159.742638 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -574.873387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951755 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.001 local terms energy: -152.501743 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -562.518259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.518259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819020 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.002 local terms energy: -145.618317 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -562.746630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.006503 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.005 local terms energy: -156.931149 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -538.287274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.287274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805930 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -150.591 Base-Backbone interact. energy: -0.062 local terms energy: -145.449625 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -541.707842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.707842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.520469 (E_RNA) where: Base-Base interactions energy: -400.152 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.162 local terms energy: -142.206471 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -522.001709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.001709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.096823 (E_RNA) where: Base-Base interactions energy: -385.307 where: short stacking energy: -143.914 Base-Backbone interact. energy: -0.240 local terms energy: -136.549978 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -598.367814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.367814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442437 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -162.680502 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -592.012380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.119089 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.001 local terms energy: -161.990975 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -588.227074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510086 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.000 local terms energy: -163.040900 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -588.268061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.268061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.724526 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.001 local terms energy: -154.151250 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -569.625771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.625771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.770719 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.011 local terms energy: -148.471343 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -574.987993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.987993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.136702 (E_RNA) where: Base-Base interactions energy: -422.468 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.002 local terms energy: -152.666454 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -575.978879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524252 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.001 local terms energy: -152.432869 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -548.345257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.345257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.716325 (E_RNA) where: Base-Base interactions energy: -409.210 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.237 local terms energy: -139.269471 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -541.085771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.085771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621767 (E_RNA) where: Base-Base interactions energy: -408.081 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.002 local terms energy: -133.539333 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -503.854994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.854994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.948066 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.017 local terms energy: -129.261281 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -599.454734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.670721 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.881087 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -597.783079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.783079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.140130 (E_RNA) where: Base-Base interactions energy: -433.521 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.007 local terms energy: -164.611440 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -585.933256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.933256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416536 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.006 local terms energy: -162.956329 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -596.660434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.660434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.945616 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.001 local terms energy: -159.436861 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -584.407977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.494139 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.004 local terms energy: -157.145995 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -576.388618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.388618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462281 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.296 local terms energy: -157.016621 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -575.507385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.507385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216980 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.008 local terms energy: -163.482751 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -561.054705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.054705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418445 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.005 local terms energy: -144.887852 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -540.944429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.944429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.266171 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.006 local terms energy: -128.950028 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -503.457812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.457812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.378130 (E_RNA) where: Base-Base interactions energy: -377.605 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.072 local terms energy: -126.937425 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -596.200083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.200083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.445366 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.006 local terms energy: -164.538859 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -599.517757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.517757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.651275 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.001 local terms energy: -162.675975 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -582.623786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.623786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972709 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.591 local terms energy: -159.753556 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -586.243836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.243836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.704973 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.575 local terms energy: -160.991046 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -591.678576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834371 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -170.668 Base-Backbone interact. energy: -0.001 local terms energy: -155.033147 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -585.769158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.440440 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.050 local terms energy: -154.705318 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -549.281134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.281134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.153453 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.263 local terms energy: -146.962704 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -546.189737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.189737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479739 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.002 local terms energy: -145.474301 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -552.167997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.167997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.699348 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.242 local terms energy: -149.566179 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -502.649081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.649081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.924564 (E_RNA) where: Base-Base interactions energy: -378.840 where: short stacking energy: -144.447 Base-Backbone interact. energy: 1.201 local terms energy: -128.016129 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -609.135230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.135230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151860 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.123 local terms energy: -171.758986 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -595.606875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.949704 (E_RNA) where: Base-Base interactions energy: -439.459 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.172 local terms energy: -156.318611 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -590.970216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.604388 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.156 local terms energy: -165.364817 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -589.800472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.083968 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.000 local terms energy: -166.028339 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -580.052343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.052343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152114 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.003 local terms energy: -158.996586 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -564.411964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.617636 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.002 local terms energy: -142.040544 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -564.221726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.221726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544668 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.001 local terms energy: -151.950187 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -548.028343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.028343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.476202 (E_RNA) where: Base-Base interactions energy: -409.177 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.004 local terms energy: -140.672800 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -544.636227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.636227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.552820 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.004 local terms energy: -148.061825 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -520.328937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.328937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.083058 (E_RNA) where: Base-Base interactions energy: -383.132 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.019 local terms energy: -138.990619 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -597.087427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.458374 (E_RNA) where: Base-Base interactions energy: -433.589 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.159 local terms energy: -163.710798 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -596.904273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.904273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108698 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.042 local terms energy: -161.156929 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -602.106160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.106160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.681907 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.004 local terms energy: -169.554509 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -590.583540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.583540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.797992 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.004 local terms energy: -159.878281 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -577.198824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.446458 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.122 local terms energy: -154.767550 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -571.315420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.683564 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.002 local terms energy: -150.752242 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -565.096158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349180 (E_RNA) where: Base-Base interactions energy: -414.818 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.330 local terms energy: -150.201441 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -554.531161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.531161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.918450 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.007 local terms energy: -156.987325 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -506.973480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.973480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.511065 (E_RNA) where: Base-Base interactions energy: -392.781 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.221 local terms energy: -114.509023 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -540.587146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.587146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.107704 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.126 local terms energy: -136.135495 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -600.500740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.904687 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.011 local terms energy: -171.113561 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -603.011694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.255334 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.001 local terms energy: -164.176893 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -583.189767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.323328 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.004 local terms energy: -156.705740 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -571.985426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.985426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347594 (E_RNA) where: Base-Base interactions energy: -430.327 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.036 local terms energy: -141.984042 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -568.283531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.940960 (E_RNA) where: Base-Base interactions energy: -414.048 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.002 local terms energy: -154.891404 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -577.607831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.607831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.098712 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.001 local terms energy: -164.492003 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -565.901549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.045959 (E_RNA) where: Base-Base interactions energy: -420.830 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.005 local terms energy: -145.210565 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -550.110372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.110372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039845 (E_RNA) where: Base-Base interactions energy: -412.532 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.011 local terms energy: -138.593884 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.929 (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: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -514.123051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.123051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.652417 (E_RNA) where: Base-Base interactions energy: -388.461 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.002 local terms energy: -126.189133 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -546.399385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.399385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.795885 (E_RNA) where: Base-Base interactions energy: -411.602 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.004 local terms energy: -135.189775 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -596.924421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.924421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.128375 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.001 local terms energy: -159.479446 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -597.683627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.683627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075594 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.041 local terms energy: -165.414637 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -582.481568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.789122 (E_RNA) where: Base-Base interactions energy: -423.896 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.002 local terms energy: -158.891733 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -578.835495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.835495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018038 (E_RNA) where: Base-Base interactions energy: -424.578 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.124 local terms energy: -154.316833 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -577.631133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.631133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.264150 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.015 local terms energy: -161.223785 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -557.848395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.848395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062346 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.002 local terms energy: -149.226747 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -552.776549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.776549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993552 (E_RNA) where: Base-Base interactions energy: -410.411 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.001 local terms energy: -142.581786 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -572.244853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.337554 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.159 local terms energy: -146.314305 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -551.523340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.523340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894599 (E_RNA) where: Base-Base interactions energy: -402.732 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.003 local terms energy: -149.159284 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -498.659978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.659978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.148796 (E_RNA) where: Base-Base interactions energy: -377.818 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.134 local terms energy: -121.196717 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -595.195425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.195425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529766 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.002 local terms energy: -167.762476 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -592.416014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.416014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.578141 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.002 local terms energy: -156.200091 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -593.304553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.304553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.564449 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.002 local terms energy: -159.485918 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -583.408698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435453 (E_RNA) where: Base-Base interactions energy: -426.891 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.019 local terms energy: -156.524948 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -575.970845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.970845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.390294 (E_RNA) where: Base-Base interactions energy: -421.056 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.002 local terms energy: -155.332832 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -571.815827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.815827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.923597 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.001 local terms energy: -148.095625 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -568.872159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.872159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054690 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.000 local terms energy: -147.447426 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -563.613020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.020920 (E_RNA) where: Base-Base interactions energy: -420.356 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.000 local terms energy: -143.664411 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -561.077869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.077869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.214365 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.002 local terms energy: -142.178165 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -490.091316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.091316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.289375 (E_RNA) where: Base-Base interactions energy: -358.474 where: short stacking energy: -125.867 Base-Backbone interact. energy: -0.128 local terms energy: -133.687355 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -599.996951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.079054 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.000 local terms energy: -162.207995 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -595.826996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089724 (E_RNA) where: Base-Base interactions energy: -430.462 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.239 local terms energy: -165.387773 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -592.509089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.509089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.917582 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.122 local terms energy: -160.714270 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -578.865722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.865722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.017435 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.067 local terms energy: -154.171297 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -575.373699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522736 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.003 local terms energy: -147.332941 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -569.789018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.789018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360359 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.010 local terms energy: -151.231208 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -570.039111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.578774 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.002 local terms energy: -159.869005 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -562.362329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.698987 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.001 local terms energy: -146.366606 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -549.287653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.560953 (E_RNA) where: Base-Base interactions energy: -406.735 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.122 local terms energy: -142.703853 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -474.124389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.124389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.821600 (E_RNA) where: Base-Base interactions energy: -363.028 where: short stacking energy: -130.597 Base-Backbone interact. energy: 0.009 local terms energy: -111.802545 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -609.189267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.189267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.508522 (E_RNA) where: Base-Base interactions energy: -435.943 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.001 local terms energy: -173.564832 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -602.250003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.250003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390599 (E_RNA) where: Base-Base interactions energy: -436.282 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.001 local terms energy: -166.107220 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -587.773553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.773553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.029106 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.001 local terms energy: -155.013997 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -580.873699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.950887 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.212 local terms energy: -147.821173 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -579.965030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.965030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.318046 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.003 local terms energy: -149.785833 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -570.743248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.743248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856441 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.001 local terms energy: -152.798081 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -567.426377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.974823 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.001 local terms energy: -154.109285 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -548.593092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.593092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.996085 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.009 local terms energy: -138.985546 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -545.448352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.448352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.579814 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.001 local terms energy: -139.677723 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -478.160790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.160790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.948670 (E_RNA) where: Base-Base interactions energy: -352.650 where: short stacking energy: -128.053 Base-Backbone interact. energy: 0.160 local terms energy: -128.459040 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -603.318396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353735 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -174.622 Base-Backbone interact. energy: -0.000 local terms energy: -159.516132 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -594.707238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.707238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.862936 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.001 local terms energy: -154.789829 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -593.112274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212959 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.003 local terms energy: -159.191281 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -586.033336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.033336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.218389 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.122 local terms energy: -152.168632 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -575.424264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.424264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803718 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.003 local terms energy: -159.091204 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -570.982070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.069522 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.001 local terms energy: -144.340596 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -570.150033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.150033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.995027 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.000 local terms energy: -150.579312 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -566.939076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.939076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049478 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.002 local terms energy: -146.830484 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -494.268536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.268536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.316610 (E_RNA) where: Base-Base interactions energy: -372.136 where: short stacking energy: -141.129 Base-Backbone interact. energy: -0.119 local terms energy: -123.385309 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -530.810878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.810878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.474884 (E_RNA) where: Base-Base interactions energy: -381.534 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.001 local terms energy: -149.939608 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -600.337212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.337212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.499434 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.238 local terms energy: -162.977367 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -595.721989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.721989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.972322 (E_RNA) where: Base-Base interactions energy: -434.292 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.042 local terms energy: -161.638273 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -587.337947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628417 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.126 local terms energy: -163.104792 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -575.797503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.797503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197494 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.059 local terms energy: -156.593875 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -580.440829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.440829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885873 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.005 local terms energy: -148.200649 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -574.574001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.574001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781792 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.001 local terms energy: -144.762958 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -565.349485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.451761 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.101 local terms energy: -151.329810 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -551.639812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.639812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.821591 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.001 local terms energy: -137.455455 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -488.949804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.949804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.361473 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -127.681 Base-Backbone interact. energy: -0.216 local terms energy: -127.825011 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -539.206014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.206014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.985591 (E_RNA) where: Base-Base interactions energy: -398.020 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.003 local terms energy: -141.963376 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -602.729228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.729228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.092147 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.042 local terms energy: -165.413174 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -595.625340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.052623 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.123 local terms energy: -160.367417 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -589.333069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.333069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.401189 (E_RNA) where: Base-Base interactions energy: -442.229 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.020 local terms energy: -147.152847 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -581.542028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.542028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.890729 (E_RNA) where: Base-Base interactions energy: -422.930 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.001 local terms energy: -158.959283 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -573.280174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.280174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637354 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.043 local terms energy: -151.912508 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -572.807101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.807101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.961181 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.003 local terms energy: -154.207877 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -569.156394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.156394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503070 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.002 local terms energy: -154.157430 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -552.693112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836156 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.002 local terms energy: -141.705919 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -552.078936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.826480 (E_RNA) where: Base-Base interactions energy: -403.146 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.002 local terms energy: -149.678785 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -511.876906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.876906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.511926 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -140.015 Base-Backbone interact. energy: 0.602 local terms energy: -133.925699 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -599.048408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.153364 (E_RNA) where: Base-Base interactions energy: -444.383 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.005 local terms energy: -154.765642 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -595.359404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.359404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.820780 (E_RNA) where: Base-Base interactions energy: -434.662 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.022 local terms energy: -161.137447 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -593.122729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.280821 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.000 local terms energy: -160.126945 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -578.907213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041326 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.003 local terms energy: -154.175777 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -571.025462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.025462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.085071 (E_RNA) where: Base-Base interactions energy: -414.245 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.213 local terms energy: -156.626918 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -564.598013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.598013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013995 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.001 local terms energy: -152.770214 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -562.116294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582932 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.017 local terms energy: -139.218905 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -565.420156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.420156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.593065 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.005 local terms energy: -142.053512 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -536.851998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.851998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.144659 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.048 local terms energy: -138.981533 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -498.323384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.323384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.074370 (E_RNA) where: Base-Base interactions energy: -366.384 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.311 local terms energy: -132.825364 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -596.717508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.717508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.828612 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.002 local terms energy: -169.858900 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -591.258987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.258987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340214 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.001 local terms energy: -154.373224 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -585.801105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.801105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.040522 (E_RNA) where: Base-Base interactions energy: -419.125 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.002 local terms energy: -166.913674 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -580.595344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.595344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.032998 (E_RNA) where: Base-Base interactions energy: -420.274 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.001 local terms energy: -160.758559 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -578.634992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856901 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.002 local terms energy: -162.205616 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -574.037395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.037395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.296106 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.001 local terms energy: -152.844192 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -563.902481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.902481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.475271 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.003 local terms energy: -149.177754 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -542.924881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.548805 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.004 local terms energy: -154.797808 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -548.257288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.257288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748063 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.123 local terms energy: -137.696159 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -510.435032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.435032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.860062 (E_RNA) where: Base-Base interactions energy: -380.402 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.619 local terms energy: -131.582889 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -42.472 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -607.379478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.783999 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.001 local terms energy: -170.116083 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -599.041720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.041720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.197782 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.001 local terms energy: -160.999098 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.094787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426045 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.002 local terms energy: -165.173188 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -588.055019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.220600 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.156 local terms energy: -160.721163 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -581.967518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.967518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.169550 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.023 local terms energy: -150.254191 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -560.890669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.890669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.240783 (E_RNA) where: Base-Base interactions energy: -407.609 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.044 local terms energy: -153.588204 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -566.470357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.111356 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.213 local terms energy: -152.048338 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -545.682081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.682081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.982776 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.001 local terms energy: -144.110530 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -540.443620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.443620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.118638 (E_RNA) where: Base-Base interactions energy: -399.501 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.123 local terms energy: -141.494337 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -510.185628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.185628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.518752 (E_RNA) where: Base-Base interactions energy: -382.455 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.218 local terms energy: -129.816915 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -593.400680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593854 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.290 local terms energy: -160.657795 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -594.475122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.475122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.640062 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.001 local terms energy: -159.340303 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -592.588216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.588216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790076 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.000 local terms energy: -161.429969 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -581.092715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.092715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.246295 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.045 local terms energy: -156.864139 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -574.301024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.301024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639835 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.001 local terms energy: -153.852320 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -574.438281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.438281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.680347 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.218 local terms energy: -159.381508 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -562.262691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.262691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.628689 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.005 local terms energy: -141.136143 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -562.150862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.150862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192606 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.001 local terms energy: -148.227558 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -508.422365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.422365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.528238 (E_RNA) where: Base-Base interactions energy: -369.841 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.236 local terms energy: -139.450844 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -553.776053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.776053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.210138 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.002 local terms energy: -132.448986 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -593.217030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.217030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.460377 (E_RNA) where: Base-Base interactions energy: -428.506 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.242 local terms energy: -164.712831 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -589.923197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.239782 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.004 local terms energy: -161.461803 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -590.106035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.106035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.117529 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.000 local terms energy: -160.572850 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.011 (S_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: 141 Temperature: 1.050000 Total energy: -574.007561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.007561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336972 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.026 local terms energy: -154.631665 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -575.754144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.627175 (E_RNA) where: Base-Base interactions energy: -424.259 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.006 local terms energy: -152.362737 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -578.875860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.998581 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.010 local terms energy: -155.314177 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -567.104253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.104253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.540726 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.239 local terms energy: -148.909390 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -555.149549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.149549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371970 (E_RNA) where: Base-Base interactions energy: -405.256 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.001 local terms energy: -150.114972 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -511.944738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.944738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.273361 (E_RNA) where: Base-Base interactions energy: -377.426 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.148 local terms energy: -134.698984 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -551.904637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.904637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.186393 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.001 local terms energy: -144.568610 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -601.305405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.648953 (E_RNA) where: Base-Base interactions energy: -435.203 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.002 local terms energy: -166.443861 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -594.204196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.204196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.330148 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.003 local terms energy: -160.935018 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -587.380607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.380607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.604476 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.006 local terms energy: -165.024538 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -585.060145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.060145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.539346 (E_RNA) where: Base-Base interactions energy: -422.866 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.002 local terms energy: -162.671583 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -592.578028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.578028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895985 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.001 local terms energy: -163.074408 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -578.184490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.417687 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.001 local terms energy: -152.472348 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -563.221521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.221521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.533955 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.334 local terms energy: -147.571082 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -562.259563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.259563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.945027 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.008 local terms energy: -150.599370 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -554.995872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423654 (E_RNA) where: Base-Base interactions energy: -408.572 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.004 local terms energy: -147.346301 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -513.134881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.134881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.434733 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.030 local terms energy: -129.531219 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -602.747353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925697 (E_RNA) where: Base-Base interactions energy: -441.738 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.002 local terms energy: -161.186300 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -598.720552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.992249 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.001 local terms energy: -167.909253 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -584.038446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.038446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129440 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.001 local terms energy: -159.023277 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -586.781692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.781692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244133 (E_RNA) where: Base-Base interactions energy: -429.372 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.001 local terms energy: -157.871034 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -566.325460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.647162 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.042 local terms energy: -143.976751 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -579.074191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.267229 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.000 local terms energy: -161.044248 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -576.495748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761930 (E_RNA) where: Base-Base interactions energy: -429.739 where: short stacking energy: -166.907 Base-Backbone interact. energy: 0.908 local terms energy: -147.930591 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -546.806265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.806265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132691 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.019 local terms energy: -147.986159 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -558.339672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.735125 (E_RNA) where: Base-Base interactions energy: -412.653 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.280 local terms energy: -145.802064 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -532.645841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.645841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.711843 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.101 local terms energy: -131.077871 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -594.397499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.397499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511940 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.001 local terms energy: -165.077035 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -593.060646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.232701 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.042 local terms energy: -159.543235 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -588.934078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.934078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.047707 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.001 local terms energy: -158.110324 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -581.867886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.867886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402510 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.001 local terms energy: -162.057796 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -587.682229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.682229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.872669 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.045 local terms energy: -166.661709 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -574.917945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.200428 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -164.776 Base-Backbone interact. energy: 0.001 local terms energy: -144.830889 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -571.011943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.011943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.684265 (E_RNA) where: Base-Base interactions energy: -407.686 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.001 local terms energy: -163.997508 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -562.763823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.763823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.987543 (E_RNA) where: Base-Base interactions energy: -419.386 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.001 local terms energy: -143.600382 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -521.051479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.051479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.590439 (E_RNA) where: Base-Base interactions energy: -387.927 where: short stacking energy: -146.009 Base-Backbone interact. energy: 0.140 local terms energy: -133.802870 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -551.873686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.873686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673212 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.002 local terms energy: -148.960053 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -599.485234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.485234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.919642 (E_RNA) where: Base-Base interactions energy: -438.747 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.002 local terms energy: -161.657565 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -598.520667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.520667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.837127 (E_RNA) where: Base-Base interactions energy: -440.041 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.000 local terms energy: -158.796129 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -585.353682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.353682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.615465 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.696 local terms energy: -154.642419 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -580.113340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.113340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.345210 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.003 local terms energy: -150.834428 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -577.257045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.257045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634184 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.001 local terms energy: -150.976932 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -573.394379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.394379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.754028 (E_RNA) where: Base-Base interactions energy: -418.215 where: short stacking energy: -162.238 Base-Backbone interact. energy: 0.470 local terms energy: -156.009070 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -570.992253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.992253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066196 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.001 local terms energy: -150.662727 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -553.677245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.677245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.406035 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.254 local terms energy: -152.740868 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -533.191047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.191047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.473741 (E_RNA) where: Base-Base interactions energy: -393.575 where: short stacking energy: -146.897 Base-Backbone interact. energy: 1.067 local terms energy: -140.965885 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -547.833926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.833926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.176573 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.001 local terms energy: -147.205437 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -599.882147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.882147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.931930 (E_RNA) where: Base-Base interactions energy: -442.101 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.414 local terms energy: -157.769539 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -598.953080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.953080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.143029 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.001 local terms energy: -163.847178 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -575.984819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.984819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283008 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.042 local terms energy: -156.336507 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -591.963355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.187899 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.005 local terms energy: -158.597247 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -565.110828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537013 (E_RNA) where: Base-Base interactions energy: -417.609 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.001 local terms energy: -147.927046 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -571.491416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311516 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.002 local terms energy: -154.844238 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -561.086237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.543950 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.000 local terms energy: -148.384144 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -551.952984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.254113 (E_RNA) where: Base-Base interactions energy: -406.077 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.000 local terms energy: -146.176865 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -556.756133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.756133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454333 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.002 local terms energy: -140.724296 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -527.929688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.929688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.763514 (E_RNA) where: Base-Base interactions energy: -400.920 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.004 local terms energy: -127.839554 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -597.537709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.815597 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.085 local terms energy: -165.159603 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -599.654400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.654400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.888758 (E_RNA) where: Base-Base interactions energy: -434.355 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.000 local terms energy: -165.699155 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -573.141585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305144 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.006 local terms energy: -145.491050 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -572.890696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.890696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.088274 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.002 local terms energy: -155.671368 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -572.793222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.793222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.948186 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.007 local terms energy: -153.025254 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -572.629349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.105637 (E_RNA) where: Base-Base interactions energy: -424.573 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.014 local terms energy: -148.518827 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -561.654358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.654358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.078171 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.013 local terms energy: -157.712537 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -559.274534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.274534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.480650 (E_RNA) where: Base-Base interactions energy: -399.858 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.005 local terms energy: -159.617741 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -540.222203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.222203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.756895 (E_RNA) where: Base-Base interactions energy: -404.797 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.001 local terms energy: -135.958836 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -530.267361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.896113 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.014 local terms energy: -137.138797 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -607.235542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.235542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410642 (E_RNA) where: Base-Base interactions energy: -446.013 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.043 local terms energy: -161.868334 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -606.599824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.599824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720613 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.001 local terms energy: -162.682236 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -582.179770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540743 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.001 local terms energy: -158.313397 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -584.428492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.428492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.512907 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.002 local terms energy: -151.887778 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -576.961721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415379 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.001 local terms energy: -154.008304 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -562.739736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.739736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180012 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.001 local terms energy: -143.751127 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -559.514526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.903713 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.002 local terms energy: -144.328414 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -558.653949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025261 (E_RNA) where: Base-Base interactions energy: -405.433 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.124 local terms energy: -153.468398 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -546.695371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.695371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.666070 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.008 local terms energy: -144.242938 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -538.893764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.893764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438268 (E_RNA) where: Base-Base interactions energy: -397.227 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.010 local terms energy: -142.201908 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -605.074816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.074816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.241174 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.006 local terms energy: -168.734982 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -599.632179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.726946 (E_RNA) where: Base-Base interactions energy: -436.671 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.001 local terms energy: -163.055159 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -592.291494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690173 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.002 local terms energy: -162.719549 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -582.475550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.475550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.610109 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.009 local terms energy: -149.327720 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -574.474011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.474011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.660203 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.001 local terms energy: -156.682826 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -558.665214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.665214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777634 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -160.818 Base-Backbone interact. energy: 0.573 local terms energy: -142.087119 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -552.739746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.384183 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.241 local terms energy: -146.517901 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -539.608495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.221408 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.008 local terms energy: -131.835153 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -566.461970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.461970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898959 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.001 local terms energy: -154.823236 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -537.892070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.892070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.235252 (E_RNA) where: Base-Base interactions energy: -400.518 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.004 local terms energy: -137.712731 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -608.948151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.948151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.045084 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.214 local terms energy: -178.984052 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -599.635615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.635615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901414 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.331 local terms energy: -164.759876 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -578.038310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.038310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428188 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.000 local terms energy: -162.335499 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -589.932241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.932241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.016591 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.042 local terms energy: -162.226406 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -571.089436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.089436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.462671 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.001 local terms energy: -158.862637 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -575.581750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.581750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.772243 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.127 local terms energy: -146.312877 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -557.240539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.240539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.904298 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.137 local terms energy: -139.710067 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -542.976650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.267649 (E_RNA) where: Base-Base interactions energy: -405.179 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.289 local terms energy: -137.798996 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -559.023082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.023082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205922 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.003 local terms energy: -144.892462 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -542.403203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.403203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.889315 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.041 local terms energy: -134.211109 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -600.089014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.089014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.281117 (E_RNA) where: Base-Base interactions energy: -435.905 where: short stacking energy: -168.000 Base-Backbone interact. energy: -0.002 local terms energy: -164.374239 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -591.090886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.090886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.510929 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.238 local terms energy: -156.818360 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -591.256634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.798603 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.001 local terms energy: -164.476086 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -586.063901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594995 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.004 local terms energy: -151.276448 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -572.139350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.139350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510729 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.006 local terms energy: -142.204003 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -559.976334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.976334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173574 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -153.117 Base-Backbone interact. energy: -0.014 local terms energy: -145.622420 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -572.433550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.433550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067660 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.416 local terms energy: -159.677492 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -551.017711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.017711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.109407 (E_RNA) where: Base-Base interactions energy: -401.917 where: short stacking energy: -145.518 Base-Backbone interact. energy: 0.876 local terms energy: -150.067991 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -543.591143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.591143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.003932 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.283 local terms energy: -128.103599 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -542.184585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.184585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.558581 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -149.348 Base-Backbone interact. energy: -0.008 local terms energy: -143.917493 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -606.466163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.466163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647376 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.005 local terms energy: -166.607822 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -597.481146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.481146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670484 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.290 local terms energy: -166.762484 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -592.784517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.784517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.882191 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -163.913 Base-Backbone interact. energy: 0.159 local terms energy: -160.787405 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -579.620747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.620747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.032746 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.008 local terms energy: -145.633895 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -570.934305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.934305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.201001 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.004 local terms energy: -146.203668 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -562.205143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.205143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.567447 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.026 local terms energy: -147.938615 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -576.709513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.709513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.876844 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.004 local terms energy: -152.304965 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -559.156674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.156674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.582972 (E_RNA) where: Base-Base interactions energy: -416.982 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.280 local terms energy: -142.320609 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -552.622013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.622013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.000489 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.011 local terms energy: -143.918031 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -546.261460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.261460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.602297 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.008 local terms energy: -136.115217 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -615.188229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.188229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.740186 (E_RNA) where: Base-Base interactions energy: -445.053 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.001 local terms energy: -170.686065 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -599.424641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.424641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.863025 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.001 local terms energy: -164.374847 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -585.036148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160159 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.240 local terms energy: -157.091278 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -582.526576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.526576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.707934 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.160 local terms energy: -150.532807 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -571.577065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.577065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.027522 (E_RNA) where: Base-Base interactions energy: -422.866 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.004 local terms energy: -149.158230 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -564.502451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.502451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.942721 (E_RNA) where: Base-Base interactions energy: -416.496 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.003 local terms energy: -148.443766 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -547.710597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.710597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928604 (E_RNA) where: Base-Base interactions energy: -408.877 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.007 local terms energy: -140.044739 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 1.218 (S_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: 153 Temperature: 1.250000 Total energy: -548.515803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.515803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.000057 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.042 local terms energy: -138.565963 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -539.681222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.681222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.228752 (E_RNA) where: Base-Base interactions energy: -392.030 where: short stacking energy: -146.183 Base-Backbone interact. energy: 0.887 local terms energy: -149.085749 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -547.153776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.153776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.468892 (E_RNA) where: Base-Base interactions energy: -413.143 where: short stacking energy: -157.136 Base-Backbone interact. energy: 0.565 local terms energy: -134.891331 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -613.912684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.912684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.923602 (E_RNA) where: Base-Base interactions energy: -446.793 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.001 local terms energy: -167.129859 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.011 (S_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: 154 Temperature: 0.950000 Total energy: -598.992733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.992733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.021163 (E_RNA) where: Base-Base interactions energy: -440.348 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.000 local terms energy: -158.672529 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -594.034123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.034123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.167212 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.000 local terms energy: -164.731130 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -585.249970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.249970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.501919 (E_RNA) where: Base-Base interactions energy: -432.927 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.001 local terms energy: -152.807226 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -590.532669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.532669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981289 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.016 local terms energy: -163.799582 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -571.574852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.574852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.095086 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.280 local terms energy: -155.398646 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -557.464128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.464128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.759857 (E_RNA) where: Base-Base interactions energy: -408.773 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.030 local terms energy: -148.957150 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -543.517390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.517390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.677373 (E_RNA) where: Base-Base interactions energy: -413.786 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.028 local terms energy: -130.223406 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -539.450445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.044797 (E_RNA) where: Base-Base interactions energy: -406.724 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.017 local terms energy: -133.303342 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -534.021358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.021358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.856953 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -146.092 Base-Backbone interact. energy: 4.119 local terms energy: -143.582009 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -607.573372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.573372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.093113 (E_RNA) where: Base-Base interactions energy: -440.202 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.002 local terms energy: -168.450829 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -594.690400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.690400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.105191 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.007 local terms energy: -168.631796 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -595.781213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.781213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.854438 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.416 local terms energy: -165.000601 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -586.540862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.540862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.900924 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.001 local terms energy: -172.653056 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -562.083849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604680 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.002 local terms energy: -148.848788 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -554.281190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.281190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.973959 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.017 local terms energy: -142.513560 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -570.030311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.030311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515955 (E_RNA) where: Base-Base interactions energy: -417.714 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.041 local terms energy: -152.760558 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -546.422233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.422233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.176201 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.001 local terms energy: -141.926602 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -542.302757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.302757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.871982 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.008 local terms energy: -145.376062 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -534.794972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.794972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.897500 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.003 local terms energy: -115.424224 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -612.573680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.573680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.729280 (E_RNA) where: Base-Base interactions energy: -451.273 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.288 local terms energy: -161.168262 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -607.857257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.963536 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.002 local terms energy: -172.979491 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -588.497503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.497503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705132 (E_RNA) where: Base-Base interactions energy: -434.252 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.005 local terms energy: -154.447496 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -576.225294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347201 (E_RNA) where: Base-Base interactions energy: -420.141 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.990 local terms energy: -155.215643 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -587.353939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.353939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875898 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.004 local terms energy: -155.506880 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -562.643515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.846850 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.005 local terms energy: -143.443559 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -556.454589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.454589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.698746 (E_RNA) where: Base-Base interactions energy: -404.223 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.004 local terms energy: -152.471483 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -563.252780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.252780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847919 (E_RNA) where: Base-Base interactions energy: -408.115 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.005 local terms energy: -155.728005 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -532.242251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.242251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.708535 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.002 local terms energy: -122.722348 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -528.311464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.311464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.794811 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.040 local terms energy: -129.680739 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -609.875455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.875455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.035527 (E_RNA) where: Base-Base interactions energy: -437.294 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.004 local terms energy: -172.737986 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -595.564266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.564266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.053767 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.042 local terms energy: -157.362211 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -593.102776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.102776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.370519 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.001 local terms energy: -163.975863 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -578.514520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.514520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.676082 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.001 local terms energy: -151.102152 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -579.835816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.835816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.208204 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.002 local terms energy: -155.343345 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -558.623285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.623285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.668141 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.289 local terms energy: -139.804631 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -550.258843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.258843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.625262 (E_RNA) where: Base-Base interactions energy: -401.067 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.001 local terms energy: -149.556818 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -543.890599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.890599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.311668 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.006 local terms energy: -140.890778 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -556.142027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.142027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571970 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.001 local terms energy: -147.732487 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -541.183884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.183884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.635404 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.001 local terms energy: -140.851950 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -604.036208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.452733 (E_RNA) where: Base-Base interactions energy: -443.772 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.001 local terms energy: -160.679194 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -595.657755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.657755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834466 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -165.765 Base-Backbone interact. energy: 0.237 local terms energy: -164.425461 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -576.623791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.623791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.191619 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.012 local terms energy: -154.589964 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -586.953150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.269998 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.015 local terms energy: -157.469441 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -573.316590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.316590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521268 (E_RNA) where: Base-Base interactions energy: -416.500 where: short stacking energy: -154.709 Base-Backbone interact. energy: 0.815 local terms energy: -157.836147 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -558.367599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.367599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.866460 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.346 local terms energy: -138.685377 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -566.998458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.998458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472641 (E_RNA) where: Base-Base interactions energy: -418.649 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.123 local terms energy: -148.700833 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -541.631234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.631234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.409755 (E_RNA) where: Base-Base interactions energy: -391.673 where: short stacking energy: -142.839 Base-Backbone interact. energy: -0.002 local terms energy: -150.734677 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -545.108662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.108662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.950895 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.001 local terms energy: -147.500153 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -537.630556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.630556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.730071 (E_RNA) where: Base-Base interactions energy: -406.332 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.153 local terms energy: -133.467081 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.710844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.710844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.885628 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.005 local terms energy: -164.724285 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -587.343239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.343239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.640305 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.004 local terms energy: -158.364362 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -591.705966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.842273 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.006 local terms energy: -173.433694 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -590.640257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.640257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912953 (E_RNA) where: Base-Base interactions energy: -428.746 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.239 local terms energy: -162.108559 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.273 (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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -575.464601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829075 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.002 local terms energy: -158.598102 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -557.230572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.401919 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.001 local terms energy: -149.812342 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -564.316690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.316690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557640 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.002 local terms energy: -143.929972 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -558.265755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.265755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.675886 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.002 local terms energy: -148.169118 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -555.444845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.444845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.986817 (E_RNA) where: Base-Base interactions energy: -411.828 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.209 local terms energy: -143.950083 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -540.710116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.710116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.831577 (E_RNA) where: Base-Base interactions energy: -406.755 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.450 local terms energy: -133.626591 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -591.130982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.130982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184571 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.003 local terms energy: -157.816009 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -594.230947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.230947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.270857 (E_RNA) where: Base-Base interactions energy: -429.620 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.002 local terms energy: -164.648738 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -591.545148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733496 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.002 local terms energy: -154.151654 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -586.973983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.973983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.191863 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.001 local terms energy: -160.865844 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -573.024494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.024494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274186 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.002 local terms energy: -157.224315 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -561.921968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.921968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990106 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.000 local terms energy: -136.800161 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -563.666113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.952968 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.001 local terms energy: -146.595089 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -558.017914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.017914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.176085 (E_RNA) where: Base-Base interactions energy: -413.048 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.002 local terms energy: -145.126102 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -545.605716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.605716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.891087 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.004 local terms energy: -133.014436 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -536.100095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.100095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.599570 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.003 local terms energy: -149.613061 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -601.025091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.560758 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.001 local terms energy: -161.401424 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -594.592889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.592889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740765 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.212 local terms energy: -163.558408 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -594.324120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.324120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.526489 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.001 local terms energy: -165.431707 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -588.839054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199909 (E_RNA) where: Base-Base interactions energy: -433.903 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.004 local terms energy: -155.292797 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -592.254402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.351762 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.631 local terms energy: -162.056421 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -567.416357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.416357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.490632 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.002 local terms energy: -150.566177 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -562.919494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938173 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.379 local terms energy: -154.934740 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -549.615070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.615070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.904065 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.002 local terms energy: -134.738655 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -535.855679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.855679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.165355 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.037 local terms energy: -134.793764 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -537.048374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.048374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.224125 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.005 local terms energy: -139.474929 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -604.948827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.950671 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -167.774675 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.002 (S_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: 162 Temperature: 0.950000 Total energy: -582.770398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.058801 (E_RNA) where: Base-Base interactions energy: -425.377 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.001 local terms energy: -158.490040 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -590.723645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.723645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008361 (E_RNA) where: Base-Base interactions energy: -431.911 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.086 local terms energy: -159.012169 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -591.596889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747184 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.002 local terms energy: -161.758173 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -575.146478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.591458 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.122 local terms energy: -147.300334 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -572.261114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.261114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482748 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -165.430 Base-Backbone interact. energy: 0.284 local terms energy: -156.799871 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -573.195883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.195883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.777447 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.172 local terms energy: -149.138554 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -552.525150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.525150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.884960 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.002 local terms energy: -147.050128 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -549.027654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.027654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.827976 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.012 local terms energy: -137.696078 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -531.432460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.432460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.450313 (E_RNA) where: Base-Base interactions energy: -394.185 where: short stacking energy: -149.024 Base-Backbone interact. energy: -0.004 local terms energy: -138.260787 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -597.138551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.138551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.199512 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.001 local terms energy: -160.156634 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.871007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.871007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.040251 (E_RNA) where: Base-Base interactions energy: -432.622 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.002 local terms energy: -170.416085 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -590.295350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.295350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385697 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.011 local terms energy: -160.249602 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -571.353761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.420986 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.001 local terms energy: -155.029583 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.828621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.253847 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.011 local terms energy: -163.114211 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -572.461669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.461669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982368 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.000 local terms energy: -158.835498 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -562.085717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.598832 (E_RNA) where: Base-Base interactions energy: -403.973 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.011 local terms energy: -158.615587 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -560.370623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.370623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825635 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.002 local terms energy: -138.175149 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -539.174256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.174256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.488919 (E_RNA) where: Base-Base interactions energy: -399.549 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.050 local terms energy: -139.890330 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -542.158667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.158667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.609074 (E_RNA) where: Base-Base interactions energy: -411.031 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.001 local terms energy: -131.576863 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -607.002423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.002423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.117797 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.001 local terms energy: -167.252788 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -603.253144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.253144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.570988 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.003 local terms energy: -168.289258 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -591.308334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.308334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.675892 (E_RNA) where: Base-Base interactions energy: -426.619 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.007 local terms energy: -165.565148 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -581.050835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.050835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202219 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.007 local terms energy: -154.200587 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -574.384443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.384443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854786 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.001 local terms energy: -152.712295 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -560.351036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.351036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.710576 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.865 local terms energy: -147.314627 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -564.472899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.472899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.777141 (E_RNA) where: Base-Base interactions energy: -405.349 where: short stacking energy: -150.962 Base-Backbone interact. energy: -0.001 local terms energy: -159.427367 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -558.203324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639827 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.001 local terms energy: -138.941870 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -552.279031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.279031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.645056 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.007 local terms energy: -136.327132 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -533.376555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.376555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.886930 (E_RNA) where: Base-Base interactions energy: -401.773 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.005 local terms energy: -132.109672 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -604.700454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.700454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.846729 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.003 local terms energy: -166.587237 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -598.232567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.232567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.411362 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.003 local terms energy: -164.725083 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -580.903716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.499498 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.003 local terms energy: -151.022647 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -579.427016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.427016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.722498 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.002 local terms energy: -154.483649 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -575.124874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.124874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426512 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -161.604 Base-Backbone interact. energy: -0.002 local terms energy: -156.401828 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -567.446609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.446609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.910672 (E_RNA) where: Base-Base interactions energy: -416.921 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.003 local terms energy: -150.986408 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -576.241396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.241396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.566485 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.124 local terms energy: -154.377358 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -554.271124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.271124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711465 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -156.390 Base-Backbone interact. energy: 0.860 local terms energy: -139.520246 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -547.207892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.207892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780877 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.036 local terms energy: -149.537662 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -526.750785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.750785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.594808 (E_RNA) where: Base-Base interactions energy: -408.987 where: short stacking energy: -149.511 Base-Backbone interact. energy: 0.255 local terms energy: -125.025054 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -601.116181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.313884 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.000 local terms energy: -168.128682 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -599.243930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.455985 (E_RNA) where: Base-Base interactions energy: -437.084 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.000 local terms energy: -162.371644 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -585.755378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.755378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.185086 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.001 local terms energy: -158.221411 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -584.761431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.761431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.890491 (E_RNA) where: Base-Base interactions energy: -422.282 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.000 local terms energy: -162.608511 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -580.500151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.500151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.890780 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.156 local terms energy: -156.386850 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -566.569633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.902244 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.034 local terms energy: -156.468470 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -560.048591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.048591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.145185 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -150.834 Base-Backbone interact. energy: -0.003 local terms energy: -154.189328 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -557.651365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.651365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.865243 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.005 local terms energy: -139.926951 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -544.477098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.477098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.585891 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.002 local terms energy: -140.403584 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -539.978549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.978549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.402637 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -155.668 Base-Backbone interact. energy: 1.593 local terms energy: -138.665929 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -613.229172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.229172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.377885 (E_RNA) where: Base-Base interactions energy: -444.868 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.001 local terms energy: -168.509333 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -589.434529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.526789 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.241 local terms energy: -162.712916 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -583.038608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.038608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.391823 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.140 local terms energy: -161.800378 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -583.653077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.653077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.092586 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.291 local terms energy: -154.361523 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -577.389773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667178 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.007 local terms energy: -155.792163 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -572.717055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.717055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.012395 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.002 local terms energy: -147.987271 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -556.043811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.043811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.188836 (E_RNA) where: Base-Base interactions energy: -405.582 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.430 local terms energy: -150.176834 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -538.200022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.200022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.358831 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.228 local terms energy: -132.262897 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -546.094971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.094971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.613124 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.007 local terms energy: -137.733841 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -546.075294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.075294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.341432 (E_RNA) where: Base-Base interactions energy: -404.911 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.309 local terms energy: -142.903989 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -596.255329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.255329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.500105 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.001 local terms energy: -161.668196 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -595.437239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678612 (E_RNA) where: Base-Base interactions energy: -434.963 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.001 local terms energy: -160.714121 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -591.806298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.806298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.610936 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.003 local terms energy: -161.448663 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -577.840472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.840472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.123675 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.001 local terms energy: -157.353760 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -566.239931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.239931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624912 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.038 local terms energy: -146.711001 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -572.617003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.617003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.943245 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.026 local terms energy: -156.525847 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -549.863721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206365 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.000 local terms energy: -145.664191 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -548.507471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.507471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.889974 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.001 local terms energy: -135.854462 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -536.281984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.603132 (E_RNA) where: Base-Base interactions energy: -395.460 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.015 local terms energy: -141.127994 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -545.531031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.531031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.040932 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -152.085 Base-Backbone interact. energy: 0.156 local terms energy: -143.536385 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -602.425861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.425861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.495671 (E_RNA) where: Base-Base interactions energy: -436.175 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.023 local terms energy: -166.297362 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -609.606592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.606592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.750284 (E_RNA) where: Base-Base interactions energy: -441.411 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.003 local terms energy: -168.335566 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -587.188633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.188633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770782 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.003 local terms energy: -164.707671 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -582.027157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.027157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222507 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.041 local terms energy: -154.890703 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -557.777867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.041233 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.008 local terms energy: -141.973506 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -574.712080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.712080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804626 (E_RNA) where: Base-Base interactions energy: -423.766 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.127 local terms energy: -152.159715 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -568.074851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.074851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.596942 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.417 local terms energy: -156.704090 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -549.162734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.162734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.291075 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.004 local terms energy: -138.149530 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -552.374614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.374614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.922477 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -161.131 Base-Backbone interact. energy: 0.173 local terms energy: -139.907948 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -520.322142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.322142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.721103 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.003 local terms energy: -136.913371 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -606.404485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.404485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.633104 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.002 local terms energy: -162.958883 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -598.649982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809196 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.001 local terms energy: -165.031467 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -582.640108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.640108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218414 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -161.023 Base-Backbone interact. energy: -0.001 local terms energy: -162.865878 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -582.939232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.132169 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.001 local terms energy: -154.199208 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -575.307147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.758393 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.043 local terms energy: -156.921028 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -561.535687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.016701 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.010 local terms energy: -150.730082 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -556.257198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.257198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383202 (E_RNA) where: Base-Base interactions energy: -411.851 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.004 local terms energy: -144.529143 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -562.947314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418343 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.048 local terms energy: -153.935717 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -547.862706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.400635 (E_RNA) where: Base-Base interactions energy: -400.957 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.001 local terms energy: -147.442749 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -540.260796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.260796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.538099 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.001 local terms energy: -140.416332 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -609.481712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.481712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.663007 (E_RNA) where: Base-Base interactions energy: -442.503 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.005 local terms energy: -167.154451 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -593.154132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.154132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.509387 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -170.931 Base-Backbone interact. energy: -0.002 local terms energy: -161.151577 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -587.087164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274719 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.159 local terms energy: -160.626563 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -584.335110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.335110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630228 (E_RNA) where: Base-Base interactions energy: -425.229 where: short stacking energy: -160.200 Base-Backbone interact. energy: 1.009 local terms energy: -160.409515 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -571.677204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.677204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.060446 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.010 local terms energy: -155.083512 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -573.341253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.341253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.640731 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.008 local terms energy: -149.433052 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -554.225206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.225206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.443070 (E_RNA) where: Base-Base interactions energy: -416.999 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.003 local terms energy: -137.441179 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -534.060306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.060306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.523708 (E_RNA) where: Base-Base interactions energy: -399.070 where: short stacking energy: -148.263 Base-Backbone interact. energy: 2.726 local terms energy: -138.179651 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -556.947185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.947185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.389637 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.002 local terms energy: -134.085809 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -547.602831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160521 (E_RNA) where: Base-Base interactions energy: -395.835 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.004 local terms energy: -152.321495 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -597.201458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.201458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.400277 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.010 local terms energy: -161.729924 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -601.096241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.096241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.336156 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.001 local terms energy: -164.940853 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.451670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.451670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.609478 (E_RNA) where: Base-Base interactions energy: -435.336 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.056 local terms energy: -158.217682 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -579.981703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.231241 (E_RNA) where: Base-Base interactions energy: -427.376 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.002 local terms energy: -152.852634 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -577.254821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.449593 (E_RNA) where: Base-Base interactions energy: -421.336 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.000 local terms energy: -156.231814 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -579.053319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541649 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.002 local terms energy: -162.520689 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -561.391233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.391233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.691218 (E_RNA) where: Base-Base interactions energy: -414.571 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.000 local terms energy: -147.120166 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -559.907325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104488 (E_RNA) where: Base-Base interactions energy: -421.021 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.005 local terms energy: -139.079057 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -549.586237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.586237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.790071 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.244 local terms energy: -148.359677 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -534.478358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.478358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.168474 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.067 local terms energy: -129.662651 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -601.858639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.858639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.054182 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.001 local terms energy: -171.410269 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -589.764142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.764142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099693 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.001 local terms energy: -161.252143 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -589.703355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.703355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.836380 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.001 local terms energy: -162.999235 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -588.616516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697519 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.002 local terms energy: -155.205508 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -576.399628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.399628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859913 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.001 local terms energy: -151.931747 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -562.144380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.144380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705822 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.019 local terms energy: -148.413967 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -565.626815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.626815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877600 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.207 local terms energy: -151.338778 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -564.728484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.728484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.018594 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.000 local terms energy: -149.491426 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -535.369271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.369271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.740854 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.013 local terms energy: -138.644703 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -548.299991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.299991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.511998 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.006 local terms energy: -136.195397 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -606.016656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.016656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332508 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.000 local terms energy: -168.574693 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -594.195540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.195540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.273721 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.000 local terms energy: -161.419925 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -593.726097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.965348 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.124 local terms energy: -162.496634 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -583.882324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.882324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420637 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.002 local terms energy: -160.623105 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -569.797175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.797175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077693 (E_RNA) where: Base-Base interactions energy: -416.629 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.243 local terms energy: -153.206050 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -570.842231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.842231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.175502 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.052 local terms energy: -152.886844 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -564.751519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.751519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.298706 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.289 local terms energy: -147.785572 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -549.330789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.330789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529352 (E_RNA) where: Base-Base interactions energy: -404.535 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.002 local terms energy: -144.992512 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -550.309707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.309707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.784657 (E_RNA) where: Base-Base interactions energy: -413.574 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.003 local terms energy: -137.206832 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -544.920610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.920610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.370770 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.001 local terms energy: -134.333358 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -604.236046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458720 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.122 local terms energy: -167.965836 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -588.805531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.906087 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.012 local terms energy: -162.421612 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -588.775894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.775894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004608 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.003 local terms energy: -158.853139 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -582.424707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.424707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494227 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.005 local terms energy: -151.423001 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -573.517607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.517607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.069365 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -157.150 Base-Backbone interact. energy: -0.578 local terms energy: -161.088239 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -558.946841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.946841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.534459 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.589 local terms energy: -151.292761 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -558.438536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.909249 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.003 local terms energy: -136.316128 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -551.661067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.661067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.846569 (E_RNA) where: Base-Base interactions energy: -406.639 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.014 local terms energy: -145.193875 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -553.680345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.680345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.145478 (E_RNA) where: Base-Base interactions energy: -410.323 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.001 local terms energy: -144.609882 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -546.503341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.503341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.673176 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.038 local terms energy: -140.993699 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -609.669108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.669108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.895091 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.000 local terms energy: -173.267848 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -592.568884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.926081 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.002 local terms energy: -163.553968 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -585.572901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.941975 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.002 local terms energy: -150.514487 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -579.279169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.609367 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.001 local terms energy: -155.108398 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -580.108232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.108232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.217260 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.003 local terms energy: -157.772111 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -552.125814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.125814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.192041 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -155.953 Base-Backbone interact. energy: -0.002 local terms energy: -138.909762 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.066 (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: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -560.361000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.644218 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.413 local terms energy: -138.982485 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -545.846927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.846927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.276218 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.008 local terms energy: -139.992478 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -539.727513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.188326 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -152.712 Base-Backbone interact. energy: 0.213 local terms energy: -136.183371 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -543.352889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.352889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.011834 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.004 local terms energy: -133.258195 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -604.941142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.941142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.989275 (E_RNA) where: Base-Base interactions energy: -440.185 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.000 local terms energy: -164.804164 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -590.042912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.154631 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.001 local terms energy: -158.726722 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -580.188170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.188170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779587 (E_RNA) where: Base-Base interactions energy: -416.830 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.122 local terms energy: -163.827521 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -568.886744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.886744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.055561 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.001 local terms energy: -159.222912 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -572.797718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.797718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.046431 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.002 local terms energy: -156.111545 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -558.925420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.925420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.154176 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.001 local terms energy: -145.765626 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -562.697870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.697870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.007868 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.002 local terms energy: -154.414568 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -557.450720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.450720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.954661 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.018 local terms energy: -153.195727 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -544.475467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.619101 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.001 local terms energy: -137.025251 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.144 (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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -534.817645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.817645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.302804 (E_RNA) where: Base-Base interactions energy: -408.999 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.006 local terms energy: -126.297120 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -610.294724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.294724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566654 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.000 local terms energy: -173.782318 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -601.624502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.624502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.939417 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.001 local terms energy: -167.306518 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -585.353253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.353253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721781 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.013 local terms energy: -152.754797 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -573.387147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.387147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847244 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.003 local terms energy: -151.432980 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -567.378923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.378923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.799142 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.001 local terms energy: -156.909177 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -570.521699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.521699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698440 (E_RNA) where: Base-Base interactions energy: -411.291 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.289 local terms energy: -159.118550 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -555.784808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.809088 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -149.583 Base-Backbone interact. energy: 0.403 local terms energy: -144.557384 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -547.942527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.689151 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.077 local terms energy: -150.076633 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -554.063525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.063525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711637 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.003 local terms energy: -148.780842 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -523.264374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.264374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.779379 (E_RNA) where: Base-Base interactions energy: -392.523 where: short stacking energy: -150.952 Base-Backbone interact. energy: -0.001 local terms energy: -135.562034 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -602.198101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.198101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.270800 (E_RNA) where: Base-Base interactions energy: -436.962 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.003 local terms energy: -165.306327 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -598.383752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.383752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576379 (E_RNA) where: Base-Base interactions energy: -431.800 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.490 local terms energy: -166.458644 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -590.443962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.810035 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -169.267 Base-Backbone interact. energy: 0.051 local terms energy: -162.006611 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -581.932604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.932604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.163650 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.002 local terms energy: -154.282436 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -572.710035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263250 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.008 local terms energy: -160.642560 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -571.124481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.124481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256647 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.001 local terms energy: -148.115702 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -562.708439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.708439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859892 (E_RNA) where: Base-Base interactions energy: -415.887 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.001 local terms energy: -147.438510 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -543.650111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.650111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.614665 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -150.827 Base-Backbone interact. energy: -0.010 local terms energy: -143.242446 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -537.253122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.253122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.672027 (E_RNA) where: Base-Base interactions energy: -402.119 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.006 local terms energy: -137.157443 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -542.213344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.213344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.501893 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.576 local terms energy: -141.748941 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -599.510226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.510226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.958827 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.020 local terms energy: -164.370790 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -595.951957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.288396 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.002 local terms energy: -156.189123 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -596.514261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.809144 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.001 local terms energy: -159.573127 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -585.883375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.883375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088506 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.001 local terms energy: -156.652155 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -580.970904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.970904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.491005 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.123 local terms energy: -152.272010 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -572.015628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.015628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311006 (E_RNA) where: Base-Base interactions energy: -414.980 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.072 local terms energy: -157.259228 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -552.984709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.216514 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.043 local terms energy: -146.722926 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -547.662294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.662294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.878770 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.042 local terms energy: -143.082592 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -535.675374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.675374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.641257 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.089 local terms energy: -131.923533 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -524.802791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.802791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.202401 (E_RNA) where: Base-Base interactions energy: -389.345 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.175 local terms energy: -136.806026 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -597.810230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.810230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162381 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.243 local terms energy: -167.111953 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -600.277356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.277356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.684723 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.001 local terms energy: -163.702481 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -589.948920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.948920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.129834 (E_RNA) where: Base-Base interactions energy: -422.927 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.003 local terms energy: -167.231856 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.181 (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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -581.430647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.430647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.805601 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.001 local terms energy: -159.134552 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -574.563175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.886183 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.001 local terms energy: -156.482429 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -571.001892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.001892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.369920 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.005 local terms energy: -148.724313 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -549.651020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.651020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427682 (E_RNA) where: Base-Base interactions energy: -412.085 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.025 local terms energy: -138.316962 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -556.256498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.256498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.481819 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.123 local terms energy: -150.208169 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -537.835152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.835152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.079280 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.184 local terms energy: -129.233566 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -520.027102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.027102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.496460 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.005 local terms energy: -127.656916 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -605.153500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.539435 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.041 local terms energy: -166.012677 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -595.836291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.836291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.938019 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.003 local terms energy: -159.208561 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -589.049395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.563790 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.041 local terms energy: -158.422251 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -580.138596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.138596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.407151 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.289 local terms energy: -155.697925 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -576.504063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.504063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746515 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.027 local terms energy: -155.045090 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -563.858899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.858899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.219211 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.002 local terms energy: -150.430297 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -567.836467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.836467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.164281 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.001 local terms energy: -147.285628 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -531.805669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.805669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.808712 (E_RNA) where: Base-Base interactions energy: -396.263 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.010 local terms energy: -136.536172 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -542.955404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.955404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.609181 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.006 local terms energy: -147.032753 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -523.779798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.779798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.716752 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.001 local terms energy: -141.651833 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -600.067603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.067603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.241945 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.219 local terms energy: -167.039266 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -590.621595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.621595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.266157 (E_RNA) where: Base-Base interactions energy: -430.270 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.000 local terms energy: -160.996191 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -582.133154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.133154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.538802 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.290 local terms energy: -147.133817 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -588.213986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.213986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.317014 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.002 local terms energy: -165.297362 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -580.232180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.557646 (E_RNA) where: Base-Base interactions energy: -423.212 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.002 local terms energy: -158.156439 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -571.607583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.607583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.936174 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.249 local terms energy: -152.784664 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -571.703939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.703939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.968168 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.003 local terms energy: -147.236167 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -545.078093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.383096 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.007 local terms energy: -129.225622 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.305 (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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -553.370687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.209114 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.004 local terms energy: -153.271179 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -530.267995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.330670 (E_RNA) where: Base-Base interactions energy: -396.762 where: short stacking energy: -146.016 Base-Backbone interact. energy: -0.013 local terms energy: -133.555098 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -599.245224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539557 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.043 local terms energy: -160.540709 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -590.282069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449191 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.004 local terms energy: -160.156793 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -589.253405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.777573 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.001 local terms energy: -161.511746 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -581.499478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663210 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.261 local terms energy: -158.972310 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -569.068182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.068182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.292748 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.005 local terms energy: -151.026776 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -573.421960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.756356 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.005 local terms energy: -155.220036 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -574.251807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.251807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456303 (E_RNA) where: Base-Base interactions energy: -418.879 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.001 local terms energy: -155.576486 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -555.731632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.731632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.779736 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.007 local terms energy: -139.880966 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -551.107377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.107377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.429938 (E_RNA) where: Base-Base interactions energy: -402.738 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.004 local terms energy: -149.282022 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -533.215337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.215337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.713254 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.001 local terms energy: -133.198898 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -605.505835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.505835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587177 (E_RNA) where: Base-Base interactions energy: -430.644 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.009 local terms energy: -174.933794 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -52.420 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -600.870531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.870531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902638 (E_RNA) where: Base-Base interactions energy: -442.343 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.000 local terms energy: -158.559107 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -587.285997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.285997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628340 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.001 local terms energy: -156.927539 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -591.375366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867545 (E_RNA) where: Base-Base interactions energy: -426.072 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.130 local terms energy: -165.665969 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -578.224132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.224132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.551474 (E_RNA) where: Base-Base interactions energy: -437.063 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.005 local terms energy: -141.483468 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -567.005185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.005185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373832 (E_RNA) where: Base-Base interactions energy: -423.066 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.044 local terms energy: -144.264593 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -564.517221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.517221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714620 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.089 local terms energy: -156.010738 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -549.988648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.988648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.644958 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.337 local terms energy: -141.566549 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -556.719275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.719275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168632 (E_RNA) where: Base-Base interactions energy: -415.117 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.001 local terms energy: -142.158300 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -536.484023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.484023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.935492 (E_RNA) where: Base-Base interactions energy: -388.165 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.212 local terms energy: -148.558618 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -606.281370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.281370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.633520 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.000 local terms energy: -173.753250 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -597.476378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.476378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.635571 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.002 local terms energy: -162.109655 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -582.938199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185185 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.001 local terms energy: -158.385268 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -577.189238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.623579 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.002 local terms energy: -157.863260 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -572.025387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.025387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706040 (E_RNA) where: Base-Base interactions energy: -412.628 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.002 local terms energy: -160.075233 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -565.364614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.364614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.714727 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.001 local terms energy: -147.518442 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -563.796401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.922727 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.001 local terms energy: -147.478056 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -557.032815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.032815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.427311 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.028 local terms energy: -149.918316 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -546.638912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.638912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.561980 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.002 local terms energy: -145.173444 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -541.287191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.287191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.572571 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.010 local terms energy: -145.223157 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -603.218054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.218054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.336517 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.843272 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -601.824649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.922874 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.048 local terms energy: -165.053857 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -583.883263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.290797 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -167.169 Base-Backbone interact. energy: -0.015 local terms energy: -162.136794 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -576.209847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431522 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.203 local terms energy: -152.459833 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -577.458596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.756379 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -162.815 Base-Backbone interact. energy: 0.688 local terms energy: -151.461740 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -567.613030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045257 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -160.517 Base-Backbone interact. energy: 0.129 local terms energy: -149.846319 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -581.537241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.537241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008796 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.001 local terms energy: -159.318737 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -534.161306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.161306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.692762 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.004 local terms energy: -122.461215 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -547.625306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.625306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.116702 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.255 local terms energy: -137.212009 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -552.511968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.642105 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.004 local terms energy: -136.435167 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -603.322246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.322246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.717642 (E_RNA) where: Base-Base interactions energy: -434.270 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.004 local terms energy: -169.442996 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -603.470883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.470883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.642315 (E_RNA) where: Base-Base interactions energy: -433.727 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.000 local terms energy: -169.915101 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -592.096134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.096134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242899 (E_RNA) where: Base-Base interactions energy: -430.942 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.002 local terms energy: -161.299062 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -579.807837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.807837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.955057 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.004 local terms energy: -158.718881 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -580.406805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.406805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.014938 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.001 local terms energy: -152.965028 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -563.604044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.604044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.765325 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.577 local terms energy: -144.595009 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -555.511077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627525 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.361 local terms energy: -134.298733 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -553.046284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.280587 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.003 local terms energy: -138.180017 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -549.741656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.741656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.151950 (E_RNA) where: Base-Base interactions energy: -405.864 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.001 local terms energy: -146.263263 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -557.621241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.621241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.962077 (E_RNA) where: Base-Base interactions energy: -402.008 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.598 local terms energy: -155.355818 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -608.529329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.529329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.761110 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.002 local terms energy: -167.424076 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -53.173 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -600.492668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.492668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.747398 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.005 local terms energy: -165.083882 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -587.931190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.931190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.254368 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.004 local terms energy: -157.882237 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -589.753984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.753984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.846960 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -165.172 Base-Backbone interact. energy: 0.422 local terms energy: -160.641036 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -575.068904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.512441 (E_RNA) where: Base-Base interactions energy: -417.583 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.003 local terms energy: -157.926380 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -556.108510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465113 (E_RNA) where: Base-Base interactions energy: -409.640 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.011 local terms energy: -146.814414 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -559.375528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.375528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525698 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.002 local terms energy: -150.033893 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -560.318507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.318507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515055 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.123 local terms energy: -147.169627 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -555.515121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.515121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.744197 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.003 local terms energy: -145.247741 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -546.171952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.847122 (E_RNA) where: Base-Base interactions energy: -403.129 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.002 local terms energy: -143.716480 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -602.580600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.580600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.733417 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.000 local terms energy: -165.855738 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -602.762053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.762053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.898426 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.006 local terms energy: -167.799187 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -591.331041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.331041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.711591 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.003 local terms energy: -154.123395 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -590.947326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.947326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596777 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.128 local terms energy: -160.966896 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -566.782269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.782269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.845922 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.012 local terms energy: -146.798005 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -570.488612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.488612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264737 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.021 local terms energy: -160.467489 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -572.401120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.767198 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.000 local terms energy: -155.942930 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -554.539239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.539239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.010662 (E_RNA) where: Base-Base interactions energy: -409.317 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.174 local terms energy: -147.373700 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -527.137550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.137550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.551419 (E_RNA) where: Base-Base interactions energy: -402.035 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.006 local terms energy: -125.510788 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -547.191933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.191933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.994614 (E_RNA) where: Base-Base interactions energy: -394.164 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.405 local terms energy: -153.425644 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -606.241458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.409614 (E_RNA) where: Base-Base interactions energy: -439.258 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.122 local terms energy: -167.029584 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -599.086459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.197086 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -170.529 Base-Backbone interact. energy: -0.043 local terms energy: -158.537184 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -588.531234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.531234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052591 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.001 local terms energy: -155.621131 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -593.180540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.180540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419709 (E_RNA) where: Base-Base interactions energy: -436.074 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.002 local terms energy: -157.343517 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -578.029697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185752 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.005 local terms energy: -151.164970 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -565.513380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.513380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786028 (E_RNA) where: Base-Base interactions energy: -402.846 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.018 local terms energy: -163.401218 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -559.645065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.645065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806285 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.001 local terms energy: -153.632523 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -552.314377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.314377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621406 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.016 local terms energy: -153.419261 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -542.286693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.286693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.646594 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.312 local terms energy: -131.736149 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -550.312700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.312700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.927279 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.001 local terms energy: -143.825665 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -607.873316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.873316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.887249 (E_RNA) where: Base-Base interactions energy: -445.596 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.042 local terms energy: -162.249568 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -599.910714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.910714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.957260 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.001 local terms energy: -165.126178 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -592.794893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.794893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.046998 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.000 local terms energy: -162.646717 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -584.911264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.911264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.369764 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -153.860531 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -587.920113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.920113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.356365 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.002 local terms energy: -158.839989 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -566.891386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.545764 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.156 local terms energy: -146.443144 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -565.009452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594171 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.001 local terms energy: -146.137831 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.585 (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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -558.937802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.937802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.149157 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.036 local terms energy: -149.300541 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -550.171699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.171699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.587753 (E_RNA) where: Base-Base interactions energy: -409.280 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.003 local terms energy: -141.304336 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -549.899258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.899258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.514613 (E_RNA) where: Base-Base interactions energy: -394.930 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.000 local terms energy: -155.583851 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -599.834153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.834153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.155079 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -173.677 Base-Backbone interact. energy: -0.003 local terms energy: -160.055821 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -594.498548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.498548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.640500 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.000 local terms energy: -159.458059 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -584.988970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.988970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219868 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.123 local terms energy: -159.086480 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -588.831284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.831284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.992407 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.001 local terms energy: -164.313482 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -584.669612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131185 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.000 local terms energy: -161.838385 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -564.918454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266671 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.003 local terms energy: -147.166941 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -559.911700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.911700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.996668 (E_RNA) where: Base-Base interactions energy: -419.694 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.002 local terms energy: -142.720003 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -558.590294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.590294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.701924 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.001 local terms energy: -149.207003 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -545.196740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.196740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.491223 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.012 local terms energy: -141.381223 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -550.496900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.773257 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.001 local terms energy: -150.644154 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -603.320994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.320994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556992 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -173.259 Base-Backbone interact. energy: -0.042 local terms energy: -163.490552 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -597.438618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.438618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.764952 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.281 local terms energy: -162.169596 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -596.128260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.128260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298391 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.000 local terms energy: -165.646583 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -589.462607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.462607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.933673 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.003 local terms energy: -167.245756 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -577.733807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259210 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.007 local terms energy: -153.723286 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -572.072756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.072756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.289256 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.001 local terms energy: -153.993805 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -551.751747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905005 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.001 local terms energy: -138.125226 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -559.406635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.828035 (E_RNA) where: Base-Base interactions energy: -418.202 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.002 local terms energy: -141.820845 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -551.206076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.206076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.396503 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.002 local terms energy: -140.795664 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -548.182114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.182114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.913394 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.078 local terms energy: -153.245262 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -605.409874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.409874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552658 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.004 local terms energy: -166.501081 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -596.103586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.242120 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.240 local terms energy: -163.308288 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -590.073275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.178349 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.014 local terms energy: -166.423114 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -585.962589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.962589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.155138 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.011 local terms energy: -158.000008 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -587.127230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403363 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.122 local terms energy: -154.236549 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -562.427689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.427689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608299 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.005 local terms energy: -146.862037 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -554.585879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.585879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.935199 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.001 local terms energy: -146.260003 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -553.292093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.292093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101608 (E_RNA) where: Base-Base interactions energy: -408.425 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.006 local terms energy: -145.670549 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -544.243373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.243373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.306116 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.003 local terms energy: -127.057850 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -539.783258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.783258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.405667 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -155.530 Base-Backbone interact. energy: -0.002 local terms energy: -143.350734 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -609.235363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.235363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.643603 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -164.195 Base-Backbone interact. energy: 0.473 local terms energy: -176.144971 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -596.742625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.742625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832599 (E_RNA) where: Base-Base interactions energy: -433.419 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.005 local terms energy: -163.408796 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -588.152142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.152142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.203367 (E_RNA) where: Base-Base interactions energy: -427.465 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.001 local terms energy: -160.737710 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -577.086955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.086955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580892 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.008 local terms energy: -154.922650 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -571.048784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.481961 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.004 local terms energy: -154.357173 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -578.627087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.627087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.811465 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.001 local terms energy: -141.895287 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -576.111124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.348714 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.003 local terms energy: -151.568482 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -546.327830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.327830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.546077 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.042 local terms energy: -143.322763 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -539.850548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.850548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.676085 (E_RNA) where: Base-Base interactions energy: -404.090 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.185 local terms energy: -136.940471 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -535.718744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.718744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.123013 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -148.229 Base-Backbone interact. energy: -0.003 local terms energy: -139.818596 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -595.731108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.889923 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.000 local terms energy: -161.385176 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -587.879949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.879949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.159067 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.000 local terms energy: -160.620680 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -590.296116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.296116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601727 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.045 local terms energy: -166.120903 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -572.591566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.591566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033471 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.009 local terms energy: -148.899323 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -569.951131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.951131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.560481 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.158 local terms energy: -147.782193 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -569.638275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.638275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.999637 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.135 local terms energy: -149.908448 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -564.823504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.823504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.133267 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.001 local terms energy: -149.688194 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -551.812047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.812047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427404 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.001 local terms energy: -138.065193 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -541.994458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.994458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.288903 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -153.343 Base-Backbone interact. energy: -0.001 local terms energy: -138.913604 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -533.000470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.000470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.242496 (E_RNA) where: Base-Base interactions energy: -390.466 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.011 local terms energy: -142.765785 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -601.610727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.610727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.822211 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.001 local terms energy: -161.432862 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -593.739871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.899643 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.002 local terms energy: -157.657762 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -592.570300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.717010 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.016 local terms energy: -160.032382 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -581.554273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713891 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.003 local terms energy: -155.934824 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -569.559421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.559421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790583 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.001 local terms energy: -152.902285 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -578.247234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.522287 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.180 local terms energy: -160.990994 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -557.676844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.676844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.959897 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.006 local terms energy: -153.884282 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -568.159014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.416616 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.002 local terms energy: -152.104730 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -548.834544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263948 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.002 local terms energy: -138.212984 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -529.236645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.236645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475584 (E_RNA) where: Base-Base interactions energy: -391.125 where: short stacking energy: -145.160 Base-Backbone interact. energy: -0.005 local terms energy: -138.346078 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -603.018268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162497 (E_RNA) where: Base-Base interactions energy: -439.371 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.001 local terms energy: -163.790412 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -589.681067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.820159 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.003 local terms energy: -161.140037 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -592.061613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.061613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123423 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.083 local terms energy: -156.449762 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -579.339474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.339474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.767462 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.202 local terms energy: -157.141398 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -574.751150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.751150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934206 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.003 local terms energy: -147.620028 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -563.078795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.078795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.620858 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.578 local terms energy: -152.190402 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -551.389270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.389270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.797913 (E_RNA) where: Base-Base interactions energy: -400.620 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.164 local terms energy: -151.013402 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -554.758596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.758596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.913192 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.211 local terms energy: -141.676201 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -551.839091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.839091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.230941 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.244 local terms energy: -151.380830 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -547.139668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.139668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.629099 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.001 local terms energy: -149.926607 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -605.185402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.185402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.472899 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.000 local terms energy: -168.578772 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -590.367834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.367834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584822 (E_RNA) where: Base-Base interactions energy: -420.888 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.653 local terms energy: -169.043515 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -601.070048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.070048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.187553 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.003 local terms energy: -162.700597 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -568.081168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.270507 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.209 local terms energy: -142.466344 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -574.648345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861248 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.001 local terms energy: -151.710993 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -565.385473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.385473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619620 (E_RNA) where: Base-Base interactions energy: -410.887 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.002 local terms energy: -154.730782 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -576.374144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.374144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621193 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.000 local terms energy: -153.686881 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -557.888270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.888270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.313827 (E_RNA) where: Base-Base interactions energy: -404.191 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.157 local terms energy: -153.965618 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -549.425383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.425383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.284281 (E_RNA) where: Base-Base interactions energy: -401.228 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.001 local terms energy: -149.314565 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -554.189858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.189858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.569924 (E_RNA) where: Base-Base interactions energy: -402.602 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.165 local terms energy: -151.802873 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -607.108525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.108525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.625811 (E_RNA) where: Base-Base interactions energy: -439.459 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.003 local terms energy: -168.163526 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -596.959182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262472 (E_RNA) where: Base-Base interactions energy: -434.310 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.000 local terms energy: -162.951914 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -577.994288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.994288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.076228 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.291 local terms energy: -151.565609 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -574.576435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.576435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.763604 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.001 local terms energy: -156.260946 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -582.176688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.176688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362626 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.001 local terms energy: -161.850746 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -569.594656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.719432 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.413 local terms energy: -160.415307 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -563.914577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.914577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129931 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.002 local terms energy: -146.134707 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -552.877755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.877755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641535 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.285 local terms energy: -151.279564 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -539.761405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.761405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.156067 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.006 local terms energy: -140.194649 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -542.968405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.968405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.152210 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.017 local terms energy: -138.997458 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -598.205669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583179 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.002 local terms energy: -157.753093 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -600.448839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.577866 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.002 local terms energy: -162.954537 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -584.173610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.173610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.638257 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.407 local terms energy: -161.061374 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -576.361933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620771 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.002 local terms energy: -147.897704 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -582.187188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.187188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.500201 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.001 local terms energy: -162.887694 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -576.507299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.639894 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.004 local terms energy: -156.090352 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -562.546318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961223 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.000 local terms energy: -147.738511 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -558.740307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.890495 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.001 local terms energy: -147.641003 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -540.746643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.511177 (E_RNA) where: Base-Base interactions energy: -388.196 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.298 local terms energy: -153.017488 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -537.607916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.607916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.937434 (E_RNA) where: Base-Base interactions energy: -390.575 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.013 local terms energy: -147.349907 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -602.271151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.631851 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -177.016 Base-Backbone interact. energy: -0.127 local terms energy: -162.827740 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -591.149415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.149415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.575149 (E_RNA) where: Base-Base interactions energy: -431.712 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.316 local terms energy: -159.547059 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -586.865835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.865835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919727 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.003 local terms energy: -157.511389 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -581.302977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.302977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.379493 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.000 local terms energy: -159.485645 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -579.829555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.829555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.179798 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.001 local terms energy: -158.410526 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -578.496991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.496991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.682449 (E_RNA) where: Base-Base interactions energy: -416.427 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.295 local terms energy: -161.960166 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -554.882156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.882156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.215733 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.002 local terms energy: -143.683100 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -542.197041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.197041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.575659 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.009 local terms energy: -138.879777 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -45.722 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -550.008289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.008289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449067 (E_RNA) where: Base-Base interactions energy: -420.024 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.004 local terms energy: -130.420456 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -517.926076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.926076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.446533 (E_RNA) where: Base-Base interactions energy: -387.706 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.066 local terms energy: -130.675003 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -606.735730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.735730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134739 (E_RNA) where: Base-Base interactions energy: -438.612 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.005 local terms energy: -168.517419 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -592.758406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.758406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.043343 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.443 local terms energy: -160.514823 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -591.486153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.486153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.641830 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.609 local terms energy: -158.918401 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -579.741269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.741269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815050 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.002 local terms energy: -155.164096 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -577.665937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.148344 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.001 local terms energy: -156.721318 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -575.462538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.462538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.939308 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.002 local terms energy: -158.661643 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -559.839924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069795 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.001 local terms energy: -138.534310 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -564.645911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274537 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -162.769 Base-Backbone interact. energy: 0.510 local terms energy: -144.928677 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -549.845793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.845793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.114369 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.001 local terms energy: -142.447006 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -527.003553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.003553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.429536 (E_RNA) where: Base-Base interactions energy: -399.517 where: short stacking energy: -146.231 Base-Backbone interact. energy: -0.006 local terms energy: -127.906441 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -604.409538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.409538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.604076 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.002 local terms energy: -164.876264 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -591.248963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505482 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.000 local terms energy: -159.160932 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -594.043671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.043671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.425751 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.000 local terms energy: -162.332892 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -572.031348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.031348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.088713 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.045 local terms energy: -148.264122 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -575.281265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.281265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.920378 (E_RNA) where: Base-Base interactions energy: -419.448 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.001 local terms energy: -156.471578 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -567.105805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.105805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.500895 (E_RNA) where: Base-Base interactions energy: -408.499 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.001 local terms energy: -159.000755 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -559.293164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.480538 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.007 local terms energy: -148.460689 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -545.629137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.629137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.818655 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.011 local terms energy: -134.796071 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -550.284948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.284948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.569367 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.002 local terms energy: -139.892673 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -540.583936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.583936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.031693 (E_RNA) where: Base-Base interactions energy: -389.597 where: short stacking energy: -147.534 Base-Backbone interact. energy: -0.045 local terms energy: -151.980001 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -598.171639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.171639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.258357 (E_RNA) where: Base-Base interactions energy: -438.370 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.044 local terms energy: -159.844807 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -600.590114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.690167 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.001 local terms energy: -166.307929 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -580.919085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.195126 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.006 local terms energy: -150.377126 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -579.142626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476035 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.003 local terms energy: -148.767132 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -569.789835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.789835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995676 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.001 local terms energy: -142.087264 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -580.672099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.672099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784253 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -167.894 Base-Backbone interact. energy: 0.035 local terms energy: -153.841256 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -555.631636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.631636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658861 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.225 local terms energy: -145.299916 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -539.273930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.273930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.499697 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -152.333 Base-Backbone interact. energy: 1.685 local terms energy: -129.529442 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -531.022889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.022889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.224273 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -149.183 Base-Backbone interact. energy: 1.132 local terms energy: -137.129364 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -537.018341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.018341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535663 (E_RNA) where: Base-Base interactions energy: -404.491 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.231 local terms energy: -132.814107 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -597.683681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.683681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.954331 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.052 local terms energy: -164.396964 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -591.743200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.150823 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -166.249 Base-Backbone interact. energy: 2.145 local terms energy: -164.193967 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -585.255158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.255158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473793 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.001 local terms energy: -152.619983 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -582.222158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742521 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.003 local terms energy: -154.213291 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -564.209293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.209293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.930279 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.027 local terms energy: -153.002290 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -565.077490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.077490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.516977 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.042 local terms energy: -142.430494 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -566.484343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.484343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.939858 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.290 local terms energy: -150.742342 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -559.819798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.819798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.003864 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.575 local terms energy: -142.085236 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -550.618824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.618824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.188077 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.042 local terms energy: -143.665666 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -536.309618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.309618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.533427 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.577 local terms energy: -123.270952 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -594.046815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.046815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299308 (E_RNA) where: Base-Base interactions energy: -434.837 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.238 local terms energy: -161.275253 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -593.971919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.971919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.234532 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.024 local terms energy: -161.411158 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -594.049173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.122363 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.002 local terms energy: -156.187275 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -580.709017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488038 (E_RNA) where: Base-Base interactions energy: -420.572 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.000 local terms energy: -160.915450 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -572.520513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.134255 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.001 local terms energy: -147.796041 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -567.719665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.958542 (E_RNA) where: Base-Base interactions energy: -418.206 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.003 local terms energy: -149.750452 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -562.303854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.303854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693815 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.043 local terms energy: -145.370412 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -550.625026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.625026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.470057 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.000 local terms energy: -136.534367 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -549.904104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.904104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752317 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.002 local terms energy: -145.243982 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -526.676925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.676925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.540172 (E_RNA) where: Base-Base interactions energy: -390.178 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.006 local terms energy: -137.355424 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -600.072762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.072762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.324745 (E_RNA) where: Base-Base interactions energy: -445.105 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.000 local terms energy: -155.292483 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -600.661767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.979329 (E_RNA) where: Base-Base interactions energy: -430.845 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.029 local terms energy: -171.035400 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -586.100448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301261 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.001 local terms energy: -147.373251 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -596.746351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.746351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.973740 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.000 local terms energy: -166.300542 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -585.110230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.110230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202302 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.009 local terms energy: -164.913357 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -564.012911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.012911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301540 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.281 local terms energy: -157.599257 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -554.830849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.830849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052984 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.001 local terms energy: -142.245535 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -562.695233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.071066 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.002 local terms energy: -148.507226 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -547.871934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.432971 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -154.602 Base-Backbone interact. energy: 0.377 local terms energy: -139.528271 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -532.221297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.221297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.793017 (E_RNA) where: Base-Base interactions energy: -404.939 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.007 local terms energy: -127.847001 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -600.871475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.871475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.208602 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.000 local terms energy: -168.402903 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -599.163079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.163079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.236601 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.000 local terms energy: -158.584105 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -585.793610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.793610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168153 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.001 local terms energy: -159.888056 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -578.041561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.041561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393835 (E_RNA) where: Base-Base interactions energy: -423.325 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.003 local terms energy: -155.602384 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -572.407255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.407255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.663257 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.630 local terms energy: -161.672773 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -573.971537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.971537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.267820 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.001 local terms energy: -157.145568 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -561.008704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.008704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.048291 (E_RNA) where: Base-Base interactions energy: -420.113 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.007 local terms energy: -140.928105 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -540.731360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.731360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.924754 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.032 local terms energy: -143.524823 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -535.803076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.803076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.230351 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.175 local terms energy: -148.994937 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -539.668072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.668072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.147016 (E_RNA) where: Base-Base interactions energy: -397.808 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.632 local terms energy: -141.706480 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -600.719374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.719374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.845500 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.002 local terms energy: -165.661800 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -594.354297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.649450 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -168.025 Base-Backbone interact. energy: -0.003 local terms energy: -160.617632 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -581.607712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.607712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664473 (E_RNA) where: Base-Base interactions energy: -426.894 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.000 local terms energy: -154.769585 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -591.704259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959326 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.000 local terms energy: -159.459052 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -571.912838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.912838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.011136 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.042 local terms energy: -144.059745 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -570.218368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483277 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.014 local terms energy: -153.700384 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -546.017847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.017847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.200063 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.336 local terms energy: -134.799110 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -558.637156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.637156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.058714 (E_RNA) where: Base-Base interactions energy: -408.737 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.002 local terms energy: -150.320525 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -534.983123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.983123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.437152 (E_RNA) where: Base-Base interactions energy: -394.177 where: short stacking energy: -149.583 Base-Backbone interact. energy: -0.003 local terms energy: -141.365549 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -538.390802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.390802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.585679 (E_RNA) where: Base-Base interactions energy: -391.239 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.005 local terms energy: -147.341865 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -600.330443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.673993 (E_RNA) where: Base-Base interactions energy: -431.898 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.001 local terms energy: -169.239148 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -586.914185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.380121 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.002 local terms energy: -165.580237 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -592.765151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.880180 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.045 local terms energy: -162.384213 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -579.216025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.216025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382060 (E_RNA) where: Base-Base interactions energy: -426.916 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.003 local terms energy: -152.462599 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -576.329513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.329513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649826 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.004 local terms energy: -156.938141 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -576.060824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.377118 (E_RNA) where: Base-Base interactions energy: -421.484 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.004 local terms energy: -154.888436 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -563.448657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.448657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.561239 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.027 local terms energy: -149.612641 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -555.573524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030964 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.003 local terms energy: -144.103406 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -553.604684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.604684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.988814 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.001 local terms energy: -147.658274 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -528.650414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.650414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.011107 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.041 local terms energy: -132.196818 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -599.131879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.131879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.326264 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.001 local terms energy: -163.517797 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -595.945510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.945510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.015996 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.042 local terms energy: -166.374444 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -581.947389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.947389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.453181 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.001 local terms energy: -162.569262 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -574.206630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.206630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361543 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.040 local terms energy: -150.714348 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.155 (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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -582.105631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.105631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.399616 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.004 local terms energy: -155.565353 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -568.753111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.078279 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.122 local terms energy: -150.448536 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -566.117633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.117633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539119 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.003 local terms energy: -148.322149 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -563.228651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.675285 (E_RNA) where: Base-Base interactions energy: -416.559 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.001 local terms energy: -147.115603 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -545.517429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.517429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.886124 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.127 local terms energy: -136.148469 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -537.573301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.735983 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.477 local terms energy: -129.020969 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -601.978317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.978317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.251251 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.001 local terms energy: -165.109033 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -587.287504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.287504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.664620 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.001 local terms energy: -163.439082 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -584.339759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.383753 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.003 local terms energy: -149.000334 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -577.096721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548578 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.009 local terms energy: -163.672607 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -567.172093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.172093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458420 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.001 local terms energy: -151.170098 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -561.714406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.714406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.203521 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.001 local terms energy: -144.218628 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -555.077243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.077243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.389006 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.002 local terms energy: -149.902292 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -551.013739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.013739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.414079 (E_RNA) where: Base-Base interactions energy: -405.347 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.013 local terms energy: -146.054102 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -560.256689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.423133 (E_RNA) where: Base-Base interactions energy: -417.060 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.038 local terms energy: -144.300431 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -540.346836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.346836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.785521 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.001 local terms energy: -134.554710 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -607.224688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.224688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.565271 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.001 local terms energy: -171.468799 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -593.302418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.302418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604363 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.122 local terms energy: -164.273262 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -577.962976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.962976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.244597 (E_RNA) where: Base-Base interactions energy: -417.362 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.008 local terms energy: -160.874538 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -576.019520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.019520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270573 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.122 local terms energy: -160.446085 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -574.973051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.973051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.148965 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.009 local terms energy: -150.404805 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -563.306412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.306412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.734238 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.008 local terms energy: -142.970117 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -566.923888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.923888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056003 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.001 local terms energy: -148.510903 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -553.000036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.000036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297363 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.009 local terms energy: -129.925822 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -555.352253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.352253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.728143 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.403 local terms energy: -137.323847 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -546.521681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.521681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.905930 (E_RNA) where: Base-Base interactions energy: -414.918 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.576 local terms energy: -131.412355 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -597.982983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060600 (E_RNA) where: Base-Base interactions energy: -444.977 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.001 local terms energy: -154.288213 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -596.641103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.641103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.730849 (E_RNA) where: Base-Base interactions energy: -435.507 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.006 local terms energy: -161.218178 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -582.322416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.322416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.094328 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.001 local terms energy: -156.711546 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -570.777645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.022696 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.043 local terms energy: -155.341594 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -579.653920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.653920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769073 (E_RNA) where: Base-Base interactions energy: -425.856 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.046 local terms energy: -155.096071 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -572.556418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.556418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.306185 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.037 local terms energy: -156.689669 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -562.711600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.290042 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.425 local terms energy: -151.913280 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -547.019402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.019402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.501834 (E_RNA) where: Base-Base interactions energy: -402.066 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.005 local terms energy: -145.430363 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -547.180617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.180617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.610131 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -156.879 Base-Backbone interact. energy: 0.543 local terms energy: -139.942181 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -540.984262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.984262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.946330 (E_RNA) where: Base-Base interactions energy: -392.061 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.000 local terms energy: -149.885203 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -596.142032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.142032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313737 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.001 local terms energy: -158.400352 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -587.527305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.527305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.759212 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.001 local terms energy: -157.396595 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -595.994668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.994668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.258401 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.008 local terms energy: -170.532237 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -567.089138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381946 (E_RNA) where: Base-Base interactions energy: -413.898 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.062 local terms energy: -153.422250 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -575.187268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.187268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471730 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.299 local terms energy: -150.788223 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -559.284312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.824714 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.005 local terms energy: -143.170966 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -561.520744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.520744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.081775 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.175 local terms energy: -153.473604 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -554.628335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.628335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017505 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -162.652 Base-Backbone interact. energy: 0.202 local terms energy: -137.961455 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -540.050035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.565643 (E_RNA) where: Base-Base interactions energy: -400.330 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.027 local terms energy: -141.442125 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -538.851873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.851873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.186389 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.240 local terms energy: -138.325115 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -595.754901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.754901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.055805 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.003 local terms energy: -164.386497 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -599.643347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.643347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871760 (E_RNA) where: Base-Base interactions energy: -440.345 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.001 local terms energy: -160.214248 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -587.890882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.890882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.955966 (E_RNA) where: Base-Base interactions energy: -425.590 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.020 local terms energy: -162.346473 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -589.720927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.720927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100329 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.001 local terms energy: -160.975738 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -572.323586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.323586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.519883 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.001 local terms energy: -151.938407 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -571.306188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.306188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.667719 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.010 local terms energy: -153.627141 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -568.558326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.732285 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.001 local terms energy: -147.073692 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -559.147001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.147001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544166 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.019 local terms energy: -150.927305 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -545.724068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.724068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.155149 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.016 local terms energy: -145.619458 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -545.683602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.683602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.817221 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.001 local terms energy: -145.346972 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -601.494435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.494435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.623348 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.002 local terms energy: -169.531883 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -593.382923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.412442 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.003 local terms energy: -161.091411 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -581.130304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.130304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.683971 (E_RNA) where: Base-Base interactions energy: -416.545 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.002 local terms energy: -166.271474 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -577.584401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.584401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.925470 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.003 local terms energy: -158.619593 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -579.248172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.560821 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.001 local terms energy: -159.061301 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -568.373173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.904703 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.003 local terms energy: -147.877214 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -563.663189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.663189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.958715 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.002 local terms energy: -143.165644 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -557.337861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.337861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.658367 (E_RNA) where: Base-Base interactions energy: -402.878 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.000 local terms energy: -156.713435 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -536.297637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.297637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.509359 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.031 local terms energy: -134.153580 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -543.823859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.823859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766179 (E_RNA) where: Base-Base interactions energy: -398.036 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.001 local terms energy: -146.729857 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -598.407124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.407124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571436 (E_RNA) where: Base-Base interactions energy: -434.797 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.001 local terms energy: -163.773053 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -592.275685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.873253 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.001 local terms energy: -161.724131 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -592.636435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.636435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.818655 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.001 local terms energy: -162.127431 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -575.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.314337 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.008 local terms energy: -161.532201 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.255 (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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -567.006380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.708287 (E_RNA) where: Base-Base interactions energy: -419.045 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.009 local terms energy: -148.654169 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -580.961940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.961940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.015058 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.072 local terms energy: -153.281191 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -565.090439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.090439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.727222 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.000 local terms energy: -158.948906 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -548.856694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.856694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447061 (E_RNA) where: Base-Base interactions energy: -393.261 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.012 local terms energy: -156.174544 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -556.697084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.697084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.723263 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.003 local terms energy: -143.348157 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -537.873999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.873999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.386126 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.020 local terms energy: -133.396239 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -594.188830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.188830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.482302 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.000 local terms energy: -152.766456 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -604.748103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.748103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.956755 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.002 local terms energy: -166.802559 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -594.549801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.692514 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.000 local terms energy: -169.786478 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -578.246527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.246527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.417229 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.166 local terms energy: -158.406662 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -561.424444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.424444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.823781 (E_RNA) where: Base-Base interactions energy: -414.856 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.009 local terms energy: -146.958938 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -561.668123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.170446 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.001 local terms energy: -153.440934 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -562.025611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.025611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.402837 (E_RNA) where: Base-Base interactions energy: -413.726 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.012 local terms energy: -148.665425 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -553.707465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.707465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232312 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.005 local terms energy: -145.334264 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -571.142872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.142872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560882 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.001 local terms energy: -158.357428 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -531.861326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.861326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.100240 (E_RNA) where: Base-Base interactions energy: -402.247 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.296 local terms energy: -129.557116 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -593.290961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.290961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.513062 (E_RNA) where: Base-Base interactions energy: -436.733 where: short stacking energy: -165.413 Base-Backbone interact. energy: 0.193 local terms energy: -156.972932 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -586.335349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.335349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.539188 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.001 local terms energy: -158.027181 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -587.103220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.103220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.405713 (E_RNA) where: Base-Base interactions energy: -430.325 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.001 local terms energy: -157.080259 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -568.179106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.847328 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.003 local terms energy: -147.973744 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -580.375089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.661594 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.003 local terms energy: -149.328493 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -569.487178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.729103 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.044 local terms energy: -148.878109 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -553.677392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.677392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794275 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.000 local terms energy: -144.146040 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -566.634373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.634373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.005802 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.002 local terms energy: -149.518583 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -523.092148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.092148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.647457 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.075 local terms energy: -139.425733 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -553.359130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.359130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.558445 (E_RNA) where: Base-Base interactions energy: -408.672 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.002 local terms energy: -144.883833 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -607.404614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.404614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772100 (E_RNA) where: Base-Base interactions energy: -440.841 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.001 local terms energy: -166.929860 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -596.526011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.526011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.702731 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -171.339866 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -593.633299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.633299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.802293 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.000 local terms energy: -163.861728 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -581.349113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.349113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899896 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.010 local terms energy: -153.561314 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -569.089637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.089637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.694376 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.002 local terms energy: -157.744017 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -566.841082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.841082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010137 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.000 local terms energy: -142.903480 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -538.008250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.008250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.810796 (E_RNA) where: Base-Base interactions energy: -394.145 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.009 local terms energy: -144.656405 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -549.364402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.364402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.659750 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.006 local terms energy: -136.241641 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -523.706509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.706509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.871564 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -154.705 Base-Backbone interact. energy: 2.030 local terms energy: -123.163054 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -538.516118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.516118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.695337 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.123 local terms energy: -138.598875 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -606.579690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.579690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.999897 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.001 local terms energy: -169.670571 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -588.881621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.881621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135102 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.575 local terms energy: -159.962344 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -588.722246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.722246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920318 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.211 local terms energy: -164.504458 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -582.800162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.800162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.162561 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -162.651 Base-Backbone interact. energy: 0.619 local terms energy: -163.016682 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -574.537226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.537226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.876763 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.002 local terms energy: -149.955700 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -557.573963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.573963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735257 (E_RNA) where: Base-Base interactions energy: -409.317 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.001 local terms energy: -148.417035 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -566.462452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164609 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.361 local terms energy: -156.371289 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -544.576113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741388 (E_RNA) where: Base-Base interactions energy: -409.258 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.062 local terms energy: -135.421473 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -543.085748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.085748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.773091 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -151.673 Base-Backbone interact. energy: 1.317 local terms energy: -149.061615 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -531.245862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.245862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.126266 (E_RNA) where: Base-Base interactions energy: -379.402 where: short stacking energy: -141.591 Base-Backbone interact. energy: 0.074 local terms energy: -152.798776 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -605.368126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.368126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.570139 (E_RNA) where: Base-Base interactions energy: -437.193 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.281 local terms energy: -168.096010 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -591.354651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.354651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812834 (E_RNA) where: Base-Base interactions energy: -430.628 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.004 local terms energy: -161.180977 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -583.356036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.742505 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.132 local terms energy: -158.688776 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -574.321487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.321487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034532 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.323 local terms energy: -156.028076 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -572.787289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.787289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.050461 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.002 local terms energy: -147.998453 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -562.202529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.202529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.374662 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.002 local terms energy: -142.229641 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -563.255239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.255239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.745102 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.004 local terms energy: -143.982814 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -540.124982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.124982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.573418 (E_RNA) where: Base-Base interactions energy: -399.251 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.219 local terms energy: -141.103416 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -539.983931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.983931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481076 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.311 local terms energy: -135.903587 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -551.737769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.737769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.347783 (E_RNA) where: Base-Base interactions energy: -405.714 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.034 local terms energy: -146.600285 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -601.837784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.837784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.083703 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.002 local terms energy: -166.797970 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -596.095207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.095207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.364604 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.001 local terms energy: -161.062442 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -591.613315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.613315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.871460 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.001 local terms energy: -161.477039 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -576.370819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.370819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.510686 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.001 local terms energy: -151.779127 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -573.465478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.465478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.796222 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.015 local terms energy: -149.935539 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -560.247515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.247515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.536722 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.008 local terms energy: -139.079415 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -546.274188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.274188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569713 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.011 local terms energy: -133.857546 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -534.378372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.378372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.862324 (E_RNA) where: Base-Base interactions energy: -410.324 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.003 local terms energy: -124.535114 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -547.347447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.347447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.722052 (E_RNA) where: Base-Base interactions energy: -401.776 where: short stacking energy: -147.360 Base-Backbone interact. energy: -0.002 local terms energy: -145.944076 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -533.591743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.591743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.130775 (E_RNA) where: Base-Base interactions energy: -391.198 where: short stacking energy: -145.200 Base-Backbone interact. energy: -0.075 local terms energy: -142.857889 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -600.228911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.228911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.456974 (E_RNA) where: Base-Base interactions energy: -439.585 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.001 local terms energy: -160.870785 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -596.872340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.872340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.984604 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.002 local terms energy: -162.411071 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -591.881771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.516994 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -174.769 Base-Backbone interact. energy: -0.037 local terms energy: -160.047939 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -573.306587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.306587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550522 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.001 local terms energy: -154.014101 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -579.305929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.305929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640457 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.000 local terms energy: -151.336684 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -570.124383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.124383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536951 (E_RNA) where: Base-Base interactions energy: -417.239 where: short stacking energy: -161.625 Base-Backbone interact. energy: 0.190 local terms energy: -155.270235 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -549.386568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.386568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.542035 (E_RNA) where: Base-Base interactions energy: -415.437 where: short stacking energy: -156.915 Base-Backbone interact. energy: 0.718 local terms energy: -134.823423 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -552.361122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.361122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.590088 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.001 local terms energy: -142.183160 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -534.784747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.784747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.041398 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.195 local terms energy: -139.904712 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -515.252548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.252548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.498741 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.011 local terms energy: -117.297874 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -593.433341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.555413 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.000 local terms energy: -157.722739 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -598.767521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.767521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.119665 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.036 local terms energy: -165.325924 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -586.099733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.099733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.494018 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.006 local terms energy: -155.409067 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -578.742732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.002913 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.001 local terms energy: -150.729451 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -576.415016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.415016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.905284 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.001 local terms energy: -154.448788 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -570.798299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.798299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.481130 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.052 local terms energy: -155.181840 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -553.868845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.868845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.091501 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.030 local terms energy: -136.623637 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -542.907802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.907802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.236667 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.001 local terms energy: -151.577978 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -530.254762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.254762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.938805 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -147.888 Base-Backbone interact. energy: 0.189 local terms energy: -132.847782 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -515.846339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.846339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.295923 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.097 local terms energy: -131.810383 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -596.022027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.022027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120398 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.003 local terms energy: -162.096151 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -597.199812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.199812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399692 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.011 local terms energy: -157.899696 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -586.789874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.789874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062175 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.015 local terms energy: -156.995919 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -581.318471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614303 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.000 local terms energy: -163.874780 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -581.829466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.829466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959869 (E_RNA) where: Base-Base interactions energy: -423.908 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.004 local terms energy: -158.048249 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -553.077666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.077666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235157 (E_RNA) where: Base-Base interactions energy: -407.018 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.088 local terms energy: -146.405216 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -544.881233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.881233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.430248 (E_RNA) where: Base-Base interactions energy: -396.561 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.791 local terms energy: -148.078618 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -552.351165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.780193 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.005 local terms energy: -144.959002 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -528.415803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.415803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.361080 (E_RNA) where: Base-Base interactions energy: -392.067 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.633 local terms energy: -136.660780 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -524.537295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.537295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.742447 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.023 local terms energy: -120.916931 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -608.901813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.901813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.936250 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.000 local terms energy: -165.838599 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -586.353466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.451766 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.007 local terms energy: -154.161275 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -598.415016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.545894 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.002 local terms energy: -161.525924 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -581.330421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.330421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498876 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.043 local terms energy: -159.966764 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -571.608519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.608519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.732114 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.158 local terms energy: -151.775476 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -566.600944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.600944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.211268 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.239 local terms energy: -153.309568 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -565.615831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.615831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.681863 (E_RNA) where: Base-Base interactions energy: -419.397 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.490 local terms energy: -145.795027 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -547.895139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.895139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.449049 (E_RNA) where: Base-Base interactions energy: -409.568 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.129 local terms energy: -138.753587 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -552.960931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.501639 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.001 local terms energy: -136.899405 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -540.972220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.972220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.400860 (E_RNA) where: Base-Base interactions energy: -404.868 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.073 local terms energy: -137.076992 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -602.678519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.678519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332742 (E_RNA) where: Base-Base interactions energy: -433.020 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.002 local terms energy: -170.310294 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -591.998394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.998394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.227326 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.003 local terms energy: -153.822965 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -582.993604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.993604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134618 (E_RNA) where: Base-Base interactions energy: -426.163 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.001 local terms energy: -159.490665 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -587.097576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296020 (E_RNA) where: Base-Base interactions energy: -427.511 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.003 local terms energy: -159.782507 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -576.201181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489343 (E_RNA) where: Base-Base interactions energy: -420.151 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.087 local terms energy: -156.251341 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -572.694401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033536 (E_RNA) where: Base-Base interactions energy: -430.604 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.632 local terms energy: -141.797593 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -559.813381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.813381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.345381 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.001 local terms energy: -147.986801 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -551.299815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.299815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309261 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.001 local terms energy: -150.553267 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -547.005099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.005099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295286 (E_RNA) where: Base-Base interactions energy: -403.591 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.046 local terms energy: -143.658432 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -526.579948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.579948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.134740 (E_RNA) where: Base-Base interactions energy: -383.651 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.091 local terms energy: -143.589008 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -608.513469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.513469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.716480 (E_RNA) where: Base-Base interactions energy: -442.703 where: short stacking energy: -174.666 Base-Backbone interact. energy: -0.002 local terms energy: -166.012233 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -600.023315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.023315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293514 (E_RNA) where: Base-Base interactions energy: -437.213 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.001 local terms energy: -163.079305 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -582.016475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.016475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.187145 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.035 local terms energy: -159.170801 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -577.477767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913064 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.002 local terms energy: -147.655745 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -578.812283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.812283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.056400 (E_RNA) where: Base-Base interactions energy: -425.197 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.004 local terms energy: -153.855922 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -569.569221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.569221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.814311 (E_RNA) where: Base-Base interactions energy: -415.446 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.001 local terms energy: -154.368041 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -569.685075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.685075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.242460 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.000 local terms energy: -156.404667 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -553.293488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.293488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.796426 (E_RNA) where: Base-Base interactions energy: -409.400 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.001 local terms energy: -144.394937 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -527.365523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.365523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.992796 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -142.961 Base-Backbone interact. energy: -0.004 local terms energy: -141.821953 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -533.737741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.737741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.132825 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.009 local terms energy: -131.971222 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -604.675105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830184 (E_RNA) where: Base-Base interactions energy: -447.458 where: short stacking energy: -175.875 Base-Backbone interact. energy: -0.003 local terms energy: -157.369682 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -606.028827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.028827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.405024 (E_RNA) where: Base-Base interactions energy: -442.963 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.000 local terms energy: -163.441174 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -581.026893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.026893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078748 (E_RNA) where: Base-Base interactions energy: -423.099 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.005 local terms energy: -157.974143 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -573.866046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.866046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.908466 (E_RNA) where: Base-Base interactions energy: -420.699 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.002 local terms energy: -153.207362 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -572.510190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.510190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726740 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.006 local terms energy: -146.534172 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -572.918107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.918107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.355564 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.008 local terms energy: -149.027213 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -569.755560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.755560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.408121 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.001 local terms energy: -157.479203 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -559.977423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.977423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.999079 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.001 local terms energy: -143.755744 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -539.134215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.134215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.332130 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.001 local terms energy: -141.855160 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -535.795389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.904401 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.555 local terms energy: -133.156872 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -603.811573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976503 (E_RNA) where: Base-Base interactions energy: -435.178 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.004 local terms energy: -168.830641 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -595.410205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.792328 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.044 local terms energy: -168.116161 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -590.827274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.316638 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.005 local terms energy: -165.152012 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -587.874839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.072456 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.001 local terms energy: -165.119435 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -580.798458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.798458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997040 (E_RNA) where: Base-Base interactions energy: -432.184 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.001 local terms energy: -148.811936 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -566.469383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276149 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.005 local terms energy: -151.959498 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -556.155645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.155645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.589440 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.002 local terms energy: -151.163998 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -553.011231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.011231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.259579 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.590 local terms energy: -137.818399 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -539.450727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.786081 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.025 local terms energy: -133.755756 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -537.604019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.604019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.896491 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.001 local terms energy: -139.655541 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -605.729321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.729321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.984314 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.000 local terms energy: -164.289509 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -600.815956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.815956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.319846 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.000 local terms energy: -171.111605 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -594.727878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180393 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.003 local terms energy: -164.510353 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -582.085979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.085979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.347365 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.000 local terms energy: -154.411317 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -571.633433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.633433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.216565 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.001 local terms energy: -149.511117 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -559.668093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.668093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911668 (E_RNA) where: Base-Base interactions energy: -404.757 where: short stacking energy: -151.881 Base-Backbone interact. energy: -0.003 local terms energy: -156.589630 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -557.124305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.326125 (E_RNA) where: Base-Base interactions energy: -409.371 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.411 local terms energy: -147.544298 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -549.367446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609089 (E_RNA) where: Base-Base interactions energy: -411.954 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.004 local terms energy: -137.651544 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -549.638309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117377 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -147.282 Base-Backbone interact. energy: 0.137 local terms energy: -148.031949 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -540.019291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.019291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.163491 (E_RNA) where: Base-Base interactions energy: -403.823 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.003 local terms energy: -136.337448 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -599.216578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073315 (E_RNA) where: Base-Base interactions energy: -429.696 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.402 local terms energy: -170.190018 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -597.401314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.401314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.480566 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.000 local terms energy: -159.159391 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -581.968735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152783 (E_RNA) where: Base-Base interactions energy: -417.833 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.008 local terms energy: -164.311548 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -581.952400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.952400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.181228 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.003 local terms energy: -151.834520 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -568.616288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.362237 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.001 local terms energy: -156.087273 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -563.388132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.388132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.128073 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.014 local terms energy: -156.236709 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -557.682449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.682449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.246020 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.001 local terms energy: -146.045703 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -550.232753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.232753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.873934 (E_RNA) where: Base-Base interactions energy: -413.663 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.002 local terms energy: -137.208193 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -547.553409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.055694 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.280 local terms energy: -144.499156 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -531.072387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.072387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.797400 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.013 local terms energy: -135.224856 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -599.507202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.628778 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.000 local terms energy: -160.769564 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -600.004273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255170 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.003 local terms energy: -164.226046 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.251 (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: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -583.970702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.970702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152351 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.002 local terms energy: -155.528686 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -580.628346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.628346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654565 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.001 local terms energy: -139.224283 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -586.836951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.836951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977408 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.221 local terms energy: -158.655868 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -563.830609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.830609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234187 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.157 local terms energy: -147.853631 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -561.017937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.017937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.238824 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.001 local terms energy: -152.054308 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.221 (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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -543.649482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.649482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.213403 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.001 local terms energy: -139.675966 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -549.582638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099196 (E_RNA) where: Base-Base interactions energy: -406.659 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.004 local terms energy: -143.436077 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -539.707486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.707486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.293253 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.020 local terms energy: -139.403971 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -605.001719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.001719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.051607 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.001 local terms energy: -167.392137 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -596.204604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.204604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396366 (E_RNA) where: Base-Base interactions energy: -444.676 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.000 local terms energy: -151.795626 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -596.389586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.389586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770493 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.000 local terms energy: -167.190353 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.381 (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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -576.320480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.320480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.849767 (E_RNA) where: Base-Base interactions energy: -416.807 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.002 local terms energy: -160.040453 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -569.753752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.753752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.013689 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.280 local terms energy: -146.228372 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -574.399557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692520 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.005 local terms energy: -148.385691 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -543.645146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.645146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.039333 (E_RNA) where: Base-Base interactions energy: -414.410 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.002 local terms energy: -129.627431 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -542.533091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.533091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.610767 (E_RNA) where: Base-Base interactions energy: -409.598 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.006 local terms energy: -134.006627 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -550.338484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.338484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.005527 (E_RNA) where: Base-Base interactions energy: -399.606 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.001 local terms energy: -154.405270 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -564.700982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.700982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.169330 (E_RNA) where: Base-Base interactions energy: -413.591 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.001 local terms energy: -151.577518 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -598.888568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.073943 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.003 local terms energy: -162.581740 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -592.767319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.767319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841928 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.001 local terms energy: -155.734151 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -593.736168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.736168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003528 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.001 local terms energy: -155.479951 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -581.164142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.164142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.333332 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.001 local terms energy: -156.248551 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -575.851159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.851159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988804 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -155.997 Base-Backbone interact. energy: 1.483 local terms energy: -159.554708 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -578.642811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.642811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850032 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.042 local terms energy: -144.886706 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -563.850066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.850066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.943689 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.001 local terms energy: -149.402438 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -554.292549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.292549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.576822 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.568 local terms energy: -153.031241 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -557.546666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.546666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613145 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.013 local terms energy: -150.846181 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -533.158488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.158488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.477142 (E_RNA) where: Base-Base interactions energy: -402.571 where: short stacking energy: -149.092 Base-Backbone interact. energy: 0.301 local terms energy: -131.207971 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -605.903778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.903778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.142854 (E_RNA) where: Base-Base interactions energy: -440.743 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.001 local terms energy: -165.399031 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -596.508826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.508826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.081460 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.003 local terms energy: -158.886401 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -577.421545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.421545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897084 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.000 local terms energy: -158.524239 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -590.490863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.490863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683761 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.042 local terms energy: -159.976792 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -574.499708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.499708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958837 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.002 local terms energy: -163.823459 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -571.429497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948291 (E_RNA) where: Base-Base interactions energy: -427.715 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.001 local terms energy: -144.232437 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -555.430735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.430735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.683478 (E_RNA) where: Base-Base interactions energy: -410.124 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.019 local terms energy: -145.540743 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -546.452706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.452706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.784353 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.575 local terms energy: -133.668210 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -567.838042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.838042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.043917 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.026 local terms energy: -143.104257 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -554.582575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.582575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.055599 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -149.938 Base-Backbone interact. energy: -0.001 local terms energy: -159.565053 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -594.842987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.842987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.039443 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.011 local terms energy: -157.888748 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -599.513993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.513993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.619161 (E_RNA) where: Base-Base interactions energy: -438.222 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.042 local terms energy: -161.355188 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -597.012238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032443 (E_RNA) where: Base-Base interactions energy: -434.706 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.000 local terms energy: -162.325575 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -588.923427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.103507 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.003 local terms energy: -165.364067 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -570.637299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.637299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879467 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.002 local terms energy: -151.721203 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -563.552137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.552137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988355 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.000 local terms energy: -159.371739 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -557.928140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.928140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.303056 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.125 local terms energy: -158.120795 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -566.883022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.883022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.079039 (E_RNA) where: Base-Base interactions energy: -416.755 where: short stacking energy: -160.593 Base-Backbone interact. energy: 0.276 local terms energy: -150.600035 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -534.906761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.130424 (E_RNA) where: Base-Base interactions energy: -403.968 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.399 local terms energy: -130.763305 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -543.139772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.139772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.516945 (E_RNA) where: Base-Base interactions energy: -406.447 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.004 local terms energy: -137.066380 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -598.651880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.651880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.809744 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.001 local terms energy: -167.521819 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -595.198994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.667262 (E_RNA) where: Base-Base interactions energy: -434.823 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.006 local terms energy: -160.995718 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -589.018584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241841 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -165.758 Base-Backbone interact. energy: 1.391 local terms energy: -155.946469 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -586.665141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.665141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793683 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.001 local terms energy: -155.486267 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -574.698871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.698871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.864626 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.043 local terms energy: -150.433368 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -565.591666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.591666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.257045 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.007 local terms energy: -144.345678 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -573.472599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.472599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759760 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.003 local terms energy: -153.245814 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -555.352111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.352111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984994 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -154.793 Base-Backbone interact. energy: 1.388 local terms energy: -152.995180 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -555.815639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.815639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.023150 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.291 local terms energy: -144.821929 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -548.561600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.561600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.889655 (E_RNA) where: Base-Base interactions energy: -405.824 where: short stacking energy: -149.074 Base-Backbone interact. energy: 1.883 local terms energy: -144.948576 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -600.916397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.916397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.222077 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.003 local terms energy: -167.133886 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -596.711043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.711043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090239 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.001 local terms energy: -163.107821 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -592.769146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.769146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.979627 (E_RNA) where: Base-Base interactions energy: -436.534 where: short stacking energy: -169.110 Base-Backbone interact. energy: 0.833 local terms energy: -157.278758 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -579.033122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.033122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424289 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.001 local terms energy: -160.514165 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -577.254530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.463230 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.002 local terms energy: -151.013763 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -568.523330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.523330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837817 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.002 local terms energy: -147.566419 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -550.489641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.489641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.121709 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.004 local terms energy: -140.424989 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -553.175754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.763229 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.006 local terms energy: -149.212193 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -532.070496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.070496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.267264 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.081 local terms energy: -128.545272 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -542.315648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.315648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.687650 (E_RNA) where: Base-Base interactions energy: -393.121 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.145 local terms energy: -149.421945 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.315202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.315202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.404783 (E_RNA) where: Base-Base interactions energy: -442.366 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.003 local terms energy: -163.036132 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -596.745738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.745738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813854 (E_RNA) where: Base-Base interactions energy: -431.670 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.002 local terms energy: -165.902219 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -588.935892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.935892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072998 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.005 local terms energy: -164.867738 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -578.476249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.476249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.572384 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.000 local terms energy: -155.845551 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -576.700317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.422646 (E_RNA) where: Base-Base interactions energy: -417.641 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.575 local terms energy: -159.500038 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -564.427494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.427494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.620031 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.529 local terms energy: -143.664938 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -556.418966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.665048 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.000 local terms energy: -141.583286 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -544.352679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.352679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.904940 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -154.553 Base-Backbone interact. energy: 0.015 local terms energy: -146.066417 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -544.014491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.014491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.518877 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.002 local terms energy: -150.245298 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -534.107071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.107071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.402931 (E_RNA) where: Base-Base interactions energy: -398.993 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.035 local terms energy: -135.528951 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -601.763156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.017540 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -167.322 Base-Backbone interact. energy: -0.000 local terms energy: -168.858981 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -594.927123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268324 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.002 local terms energy: -159.428356 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -592.602272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.602272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067590 (E_RNA) where: Base-Base interactions energy: -427.961 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.001 local terms energy: -165.179998 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -578.719242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.719242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.241670 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.001 local terms energy: -155.464742 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -574.955258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.955258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.485168 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.000 local terms energy: -146.332317 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -571.010144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.175343 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.001 local terms energy: -153.575401 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -563.716980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.716980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790106 (E_RNA) where: Base-Base interactions energy: -417.961 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.001 local terms energy: -145.828121 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -562.160232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.242614 (E_RNA) where: Base-Base interactions energy: -414.506 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.007 local terms energy: -147.730562 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -546.719583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.719583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.297275 (E_RNA) where: Base-Base interactions energy: -399.440 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.004 local terms energy: -147.853136 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -527.936665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.936665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.543336 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -151.609 Base-Backbone interact. energy: 1.140 local terms energy: -140.658655 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -609.741006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.741006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.857963 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.290 local terms energy: -172.766056 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -588.456577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607942 (E_RNA) where: Base-Base interactions energy: -434.891 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.002 local terms energy: -153.714146 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -583.849642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.849642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980078 (E_RNA) where: Base-Base interactions energy: -426.670 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.001 local terms energy: -157.309263 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -583.745576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.745576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936625 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.003 local terms energy: -161.579254 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -579.303084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.303084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888649 (E_RNA) where: Base-Base interactions energy: -422.037 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.004 local terms energy: -157.847626 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -568.070644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.607408 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.000 local terms energy: -149.410865 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -574.617794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.901985 (E_RNA) where: Base-Base interactions energy: -429.164 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.001 local terms energy: -145.737595 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -559.916156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.916156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.078561 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.002 local terms energy: -150.439790 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -552.191571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.191571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.586737 (E_RNA) where: Base-Base interactions energy: -417.694 where: short stacking energy: -161.558 Base-Backbone interact. energy: 0.120 local terms energy: -135.012778 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -534.676938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.676938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.852681 (E_RNA) where: Base-Base interactions energy: -392.904 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.010 local terms energy: -142.939094 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -601.834388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.834388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.120231 (E_RNA) where: Base-Base interactions energy: -431.279 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -170.839645 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -588.521649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.521649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830622 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.002 local terms energy: -158.158204 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -582.272565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.272565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161825 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.193 local terms energy: -157.859959 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -583.592510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.592510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.873519 (E_RNA) where: Base-Base interactions energy: -427.268 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.156 local terms energy: -156.449898 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -570.050981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233089 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.006 local terms energy: -150.790649 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -567.654147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.654147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093116 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.010 local terms energy: -151.091100 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -559.996795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.996795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070228 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.002 local terms energy: -145.417622 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -564.855898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.855898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772530 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.008 local terms energy: -154.667288 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -557.175801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.175801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.207000 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.068 local terms energy: -149.557287 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -541.865779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.865779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.197706 (E_RNA) where: Base-Base interactions energy: -408.201 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.002 local terms energy: -133.994110 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -598.478820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.478820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.644068 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.000 local terms energy: -164.881167 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -603.544612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.766082 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.001 local terms energy: -166.003143 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -587.023637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.103587 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.042 local terms energy: -161.334888 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -582.230150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.230150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572135 (E_RNA) where: Base-Base interactions energy: -416.823 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.575 local terms energy: -165.173874 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -580.374403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.374403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.587684 (E_RNA) where: Base-Base interactions energy: -421.855 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.006 local terms energy: -158.726497 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -571.502679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.502679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.987940 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.239 local terms energy: -152.945933 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.485 (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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -570.570870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.570870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.782932 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.002 local terms energy: -145.095921 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -561.830007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.830007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002186 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.577 local terms energy: -145.863279 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -544.470911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.470911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.002273 (E_RNA) where: Base-Base interactions energy: -396.162 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.010 local terms energy: -148.830590 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -543.691995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.691995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.979765 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.006 local terms energy: -137.477905 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -600.438124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.438124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000905 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.001 local terms energy: -169.297915 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -596.702358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.859241 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.001 local terms energy: -163.750805 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -592.308811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.308811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579420 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -171.235 Base-Backbone interact. energy: -0.003 local terms energy: -157.625950 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -581.716438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.716438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015067 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.288 local terms energy: -165.003924 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -568.896855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.896855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.258708 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.293 local terms energy: -143.446691 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -568.596043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.002978 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.002 local terms energy: -153.682101 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -557.269107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.269107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671527 (E_RNA) where: Base-Base interactions energy: -411.941 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.005 local terms energy: -146.485149 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -550.966481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.966481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.581500 (E_RNA) where: Base-Base interactions energy: -397.031 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.733 local terms energy: -153.817156 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -533.099550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.099550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.706873 (E_RNA) where: Base-Base interactions energy: -397.179 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.001 local terms energy: -136.527103 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -533.503091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.503091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.926578 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.175 local terms energy: -133.138205 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -596.407562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.407562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448152 (E_RNA) where: Base-Base interactions energy: -434.789 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.001 local terms energy: -161.658158 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -586.814853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.814853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.938090 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.000 local terms energy: -151.901711 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -582.272457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.272457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370219 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.003 local terms energy: -160.857569 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -587.444183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.444183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.693272 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.003 local terms energy: -164.297681 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -583.379737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.379737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.587329 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.001 local terms energy: -151.075438 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -566.669700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.817982 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.002 local terms energy: -154.341844 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -564.779067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.779067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349714 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.003 local terms energy: -148.678135 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -558.834775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.834775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.150309 (E_RNA) where: Base-Base interactions energy: -419.932 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.002 local terms energy: -139.217167 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -538.862770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.862770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.233962 (E_RNA) where: Base-Base interactions energy: -407.047 where: short stacking energy: -149.694 Base-Backbone interact. energy: -0.003 local terms energy: -132.276104 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -538.444558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.444558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.942591 (E_RNA) where: Base-Base interactions energy: -399.012 where: short stacking energy: -150.231 Base-Backbone interact. energy: -0.004 local terms energy: -139.926844 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -596.375337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.375337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479898 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.000 local terms energy: -159.377791 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -598.313939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.313939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357159 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -163.823 Base-Backbone interact. energy: 0.424 local terms energy: -166.092414 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -584.318059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.318059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549946 (E_RNA) where: Base-Base interactions energy: -425.944 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.042 local terms energy: -158.564377 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -589.834867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205444 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.001 local terms energy: -157.529685 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -585.423528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.754522 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.321 local terms energy: -151.799960 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -565.988279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.988279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.307290 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.010 local terms energy: -148.019473 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -551.799168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.799168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.013970 (E_RNA) where: Base-Base interactions energy: -410.096 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.241 local terms energy: -141.677325 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -554.417325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.417325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968018 (E_RNA) where: Base-Base interactions energy: -404.462 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.046 local terms energy: -150.460076 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -543.326243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.326243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.805732 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.120 local terms energy: -140.758741 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -553.717867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.717867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.072772 (E_RNA) where: Base-Base interactions energy: -413.097 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.183 local terms energy: -140.793480 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -591.013646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.013646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.165759 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.001 local terms energy: -155.077835 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -601.384242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.384242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515959 (E_RNA) where: Base-Base interactions energy: -442.233 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.000 local terms energy: -159.282869 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -600.789899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.789899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.082839 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.042 local terms energy: -162.809843 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -583.910476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.910476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121289 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.001 local terms energy: -155.814867 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -586.808156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.176090 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.281 local terms energy: -159.745505 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -569.937161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.937161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317385 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.030 local terms energy: -152.237561 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -561.816147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.816147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.402687 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.021 local terms energy: -146.260529 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -556.474254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.474254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.735610 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.050 local terms energy: -145.615993 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -551.187074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.607164 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.001 local terms energy: -153.207169 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -529.477639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.477639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.293930 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -144.154 Base-Backbone interact. energy: -0.014 local terms energy: -149.027191 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -594.839283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025199 (E_RNA) where: Base-Base interactions energy: -444.421 where: short stacking energy: -172.478 Base-Backbone interact. energy: -0.002 local terms energy: -151.290905 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -602.234726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.234726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424668 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.001 local terms energy: -163.962616 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -591.044112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.044112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.724108 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.000 local terms energy: -171.938809 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -33.096 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -590.089221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.117964 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.001 local terms energy: -164.268983 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -583.257214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.257214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.464326 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.001 local terms energy: -153.683206 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -568.124573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309869 (E_RNA) where: Base-Base interactions energy: -417.696 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.000 local terms energy: -150.613701 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -547.098074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.098074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565948 (E_RNA) where: Base-Base interactions energy: -405.632 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.044 local terms energy: -141.889294 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -566.163461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.924555 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.002 local terms energy: -156.538119 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -535.767154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.767154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320739 (E_RNA) where: Base-Base interactions energy: -390.851 where: short stacking energy: -147.584 Base-Backbone interact. energy: 1.485 local terms energy: -146.954691 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -538.871485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.871485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.597716 (E_RNA) where: Base-Base interactions energy: -400.518 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.162 local terms energy: -138.918068 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -599.328990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.328990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.731203 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.310 local terms energy: -167.409359 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -587.653857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758016 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.001 local terms energy: -158.268350 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -586.449186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.449186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546290 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.005 local terms energy: -159.927045 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -585.215857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507843 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.020 local terms energy: -160.849200 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -569.880006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.880006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298900 (E_RNA) where: Base-Base interactions energy: -419.797 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.001 local terms energy: -150.500605 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -568.893998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.404460 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.002 local terms energy: -147.377580 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -564.507822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.507822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.616799 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.217 local terms energy: -148.418808 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -553.180010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.180010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818101 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.004 local terms energy: -136.341010 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -543.662396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.662396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055903 (E_RNA) where: Base-Base interactions energy: -407.727 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.001 local terms energy: -136.327788 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -531.778525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.209019 (E_RNA) where: Base-Base interactions energy: -388.884 where: short stacking energy: -145.096 Base-Backbone interact. energy: -0.187 local terms energy: -143.138180 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -606.361595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.361595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670416 (E_RNA) where: Base-Base interactions energy: -435.951 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.013 local terms energy: -170.707157 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -596.858477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.858477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.159897 (E_RNA) where: Base-Base interactions energy: -434.844 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.001 local terms energy: -162.314809 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -586.767548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002101 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.002 local terms energy: -160.385657 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -582.463579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.463579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883042 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.021 local terms energy: -165.289070 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -575.119135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433339 (E_RNA) where: Base-Base interactions energy: -412.962 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.005 local terms energy: -162.466445 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -571.181466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.487716 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.211 local terms energy: -155.165615 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -563.232049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.232049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.488873 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.003 local terms energy: -151.257715 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -539.909397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.909397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.644950 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.002 local terms energy: -143.074853 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -548.439982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.439982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.845770 (E_RNA) where: Base-Base interactions energy: -412.396 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.010 local terms energy: -136.440677 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -512.084142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.084142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.409189 (E_RNA) where: Base-Base interactions energy: -373.565 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.005 local terms energy: -139.839337 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -595.126721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.126721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.664582 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.021 local terms energy: -162.554740 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -601.687900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904826 (E_RNA) where: Base-Base interactions energy: -435.953 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.000 local terms energy: -165.951532 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -588.863972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.863972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258474 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.003 local terms energy: -160.573046 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -579.030454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.030454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.274167 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.009 local terms energy: -148.217526 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -567.018528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.018528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.476513 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.215 local terms energy: -149.804976 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -575.363247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.363247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291843 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.001 local terms energy: -155.277749 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -553.160219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.884139 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.338 local terms energy: -148.217568 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -550.575568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752448 (E_RNA) where: Base-Base interactions energy: -406.786 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.011 local terms energy: -143.955497 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -565.083221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.557042 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.002 local terms energy: -139.631652 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -538.512091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.512091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.949084 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -146.066 Base-Backbone interact. energy: -0.329 local terms energy: -146.436156 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -598.118745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.118745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.345342 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.003 local terms energy: -166.326586 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -589.630921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.630921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826289 (E_RNA) where: Base-Base interactions energy: -433.258 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.002 local terms energy: -156.566378 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -592.306696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.919839 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.001 local terms energy: -158.864375 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -586.109058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.109058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.170496 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.001 local terms energy: -163.558515 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -573.831081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325721 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.001 local terms energy: -154.853600 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -560.549700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778495 (E_RNA) where: Base-Base interactions energy: -411.997 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.099 local terms energy: -148.682709 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -565.772895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.772895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423127 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.001 local terms energy: -144.080697 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -565.666326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740308 (E_RNA) where: Base-Base interactions energy: -411.830 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.004 local terms energy: -154.906625 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -549.502697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.502697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.400417 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.010 local terms energy: -153.082154 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -539.748517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.748517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.228431 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.026 local terms energy: -132.512932 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -594.078223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.078223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219308 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.002 local terms energy: -162.535599 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -605.954327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.140766 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.001 local terms energy: -174.805739 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -595.643182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.643182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859663 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.002 local terms energy: -167.659645 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -583.535093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.609913 (E_RNA) where: Base-Base interactions energy: -430.011 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.709 local terms energy: -152.889350 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -574.358632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.358632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613515 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.004 local terms energy: -158.884892 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -573.648973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.648973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133371 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.003 local terms energy: -163.345606 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -582.299972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.299972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.887352 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.012 local terms energy: -165.215624 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.587 (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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -562.236866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546993 (E_RNA) where: Base-Base interactions energy: -417.284 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.002 local terms energy: -145.261001 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -539.944671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.944671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.516851 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -152.260 Base-Backbone interact. energy: 0.721 local terms energy: -142.580178 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -534.985752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.985752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.331920 (E_RNA) where: Base-Base interactions energy: -394.082 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.159 local terms energy: -141.090726 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -594.108356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.347242 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.014 local terms energy: -163.187607 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -592.652747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.652747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820832 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.003 local terms energy: -161.514674 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -589.222891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.222891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.697417 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.000 local terms energy: -159.218526 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -586.295052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.295052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674107 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.012 local terms energy: -154.096840 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -576.552035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.552035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150286 (E_RNA) where: Base-Base interactions energy: -419.794 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.004 local terms energy: -157.351671 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -574.842841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.842841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.999788 (E_RNA) where: Base-Base interactions energy: -419.649 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.002 local terms energy: -155.349355 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -563.728172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.728172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.413113 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.002 local terms energy: -144.354113 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -552.818221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.818221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.488990 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.005 local terms energy: -141.311985 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -549.886400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.886400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.628408 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -153.022 Base-Backbone interact. energy: 0.497 local terms energy: -144.197740 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -521.229763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.229763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.646329 (E_RNA) where: Base-Base interactions energy: -393.245 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.103 local terms energy: -128.326419 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -10.450 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -599.119595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.119595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203998 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.001 local terms energy: -165.792352 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -587.531590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.531590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.823298 (E_RNA) where: Base-Base interactions energy: -430.657 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.002 local terms energy: -157.164275 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -583.668222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971785 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.122 local terms energy: -158.755964 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -581.908056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.908056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.153168 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.001 local terms energy: -155.133960 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -580.969731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575258 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.001 local terms energy: -157.697643 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -568.059551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.059551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.564219 (E_RNA) where: Base-Base interactions energy: -420.660 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.017 local terms energy: -147.888029 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -554.466649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.466649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.639796 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -149.600 Base-Backbone interact. energy: -0.005 local terms energy: -143.096598 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -552.980331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225442 (E_RNA) where: Base-Base interactions energy: -407.772 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.014 local terms energy: -145.439767 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -551.589839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.589839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.211705 (E_RNA) where: Base-Base interactions energy: -407.467 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.015 local terms energy: -144.729715 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -513.356619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.356619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.762145 (E_RNA) where: Base-Base interactions energy: -386.626 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.042 local terms energy: -127.093772 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -601.405387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.669109 (E_RNA) where: Base-Base interactions energy: -446.029 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.011 local terms energy: -155.628775 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -598.396724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588396 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.003 local terms energy: -161.985844 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -590.748933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.748933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186454 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.013 local terms energy: -160.059405 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -587.501151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.501151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766301 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.043 local terms energy: -161.185240 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -583.432204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.432204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.770233 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.002 local terms energy: -155.951531 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -572.837904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.837904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177424 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.002 local terms energy: -154.049144 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -564.161727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.486409 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.002 local terms energy: -161.421776 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -559.480786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.480786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758954 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.002 local terms energy: -143.036700 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -546.871228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.871228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.918694 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.005 local terms energy: -134.224537 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -509.366403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.366403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.916359 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.051 local terms energy: -123.899106 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -44.358 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -595.217026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.461569 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.128 local terms energy: -163.761958 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -601.103740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.103740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.178251 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.001 local terms energy: -168.576174 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -592.655279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.655279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.011805 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.002 local terms energy: -166.378059 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -579.183206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.183206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.328377 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.344 local terms energy: -155.992974 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -580.270651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333253 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.009 local terms energy: -157.176652 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -574.602856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.602856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822974 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.000 local terms energy: -159.186092 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -560.047216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554748 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.053 local terms energy: -148.170123 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -559.230663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.230663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915799 (E_RNA) where: Base-Base interactions energy: -415.739 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.005 local terms energy: -144.171802 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -543.853870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.853870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.981196 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.003 local terms energy: -145.389449 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -511.174026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.174026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.319740 (E_RNA) where: Base-Base interactions energy: -381.537 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.001 local terms energy: -130.782566 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -599.814991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.814991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927830 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.000 local terms energy: -174.119395 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -594.175996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.580468 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.001 local terms energy: -162.098875 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -602.771704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.771704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.960545 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.002 local terms energy: -170.235238 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.189 (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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -581.174294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.346455 (E_RNA) where: Base-Base interactions energy: -432.440 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.001 local terms energy: -148.906002 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -567.573220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.573220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.978931 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.241 local terms energy: -149.605800 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -567.780985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.780985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450946 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.246 local terms energy: -148.012275 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -558.499189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.499189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.738623 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.312 local terms energy: -148.553728 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -559.286527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.286527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.554080 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -149.474 Base-Backbone interact. energy: -0.002 local terms energy: -154.107985 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -560.581919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.581919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534966 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.008 local terms energy: -153.999856 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -532.371810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.371810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.980606 (E_RNA) where: Base-Base interactions energy: -392.602 where: short stacking energy: -146.073 Base-Backbone interact. energy: -0.003 local terms energy: -140.375605 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -599.656490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.656490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.868940 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.001 local terms energy: -164.355903 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -592.666518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.666518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050048 (E_RNA) where: Base-Base interactions energy: -427.705 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.001 local terms energy: -165.344300 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -592.484797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.484797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.830670 (E_RNA) where: Base-Base interactions energy: -428.356 where: short stacking energy: -162.415 Base-Backbone interact. energy: 0.573 local terms energy: -165.048343 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -583.645826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.645826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.252439 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.001 local terms energy: -160.380269 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -579.344810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.344810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530870 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.002 local terms energy: -148.016416 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -558.392865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.392865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772706 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.052 local terms energy: -138.210761 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -556.207300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.207300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.515465 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.011 local terms energy: -137.680798 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -554.615912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.615912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.215927 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.004 local terms energy: -137.867947 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -541.029370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.029370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.473125 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.002 local terms energy: -132.310092 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -527.078137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.078137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.931193 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.003 local terms energy: -135.227329 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -601.722967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.885467 (E_RNA) where: Base-Base interactions energy: -432.186 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.126 local terms energy: -169.574121 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -593.289442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.289442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.441620 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.015 local terms energy: -171.177058 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -591.733234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.733234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.298702 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.004 local terms energy: -159.460099 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -579.722569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.888486 (E_RNA) where: Base-Base interactions energy: -424.977 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.001 local terms energy: -154.910266 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -579.746093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.746093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059036 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.002 local terms energy: -158.554892 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -532.084935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.084935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.418593 (E_RNA) where: Base-Base interactions energy: -396.652 where: short stacking energy: -148.007 Base-Backbone interact. energy: -0.013 local terms energy: -135.753352 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -571.897583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.897583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.370059 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.001 local terms energy: -161.187937 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -560.508972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.508972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.022063 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.222 local terms energy: -144.375747 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -534.681612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.681612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.082522 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.432 local terms energy: -132.522791 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -530.270570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.270570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.435421 (E_RNA) where: Base-Base interactions energy: -395.351 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.010 local terms energy: -135.074038 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -590.415998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.415998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957533 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -164.585 Base-Backbone interact. energy: -0.282 local terms energy: -163.252212 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -595.602595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.602595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.820300 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.240 local terms energy: -165.179725 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -595.092088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.092088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392617 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.005 local terms energy: -160.918365 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -583.747394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.747394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.906462 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.001 local terms energy: -153.276415 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -575.651464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.651464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020978 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.122 local terms energy: -150.725809 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -555.301047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454029 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.002 local terms energy: -146.150902 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -568.315366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590647 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.001 local terms energy: -150.788254 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -551.053717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.053717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112131 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -152.407 Base-Backbone interact. energy: 0.167 local terms energy: -145.738587 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -540.377198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.377198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.965690 (E_RNA) where: Base-Base interactions energy: -401.082 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.003 local terms energy: -139.880828 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -544.938685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.938685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.141356 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.002 local terms energy: -141.457538 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -590.795826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.795826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.902473 (E_RNA) where: Base-Base interactions energy: -430.114 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.009 local terms energy: -160.779592 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -581.535371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.535371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.731039 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.001 local terms energy: -158.252158 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -589.923548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.035432 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.122 local terms energy: -157.443081 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -583.025749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.025749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.111891 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.001 local terms energy: -154.088067 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -580.689979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940667 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.002 local terms energy: -154.019723 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -551.825700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.825700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.994617 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.008 local terms energy: -126.831038 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -545.841831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.841831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.238485 (E_RNA) where: Base-Base interactions energy: -394.883 where: short stacking energy: -148.689 Base-Backbone interact. energy: -0.008 local terms energy: -151.348035 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -561.850932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.850932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.384782 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.162 local terms energy: -145.723756 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -556.435133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.435133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.830826 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.000 local terms energy: -144.139476 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -538.137971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.137971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.574609 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.043 local terms energy: -144.035190 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -599.683683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.683683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825946 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.402 local terms energy: -164.291966 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -590.487763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.487763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832611 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.001 local terms energy: -159.484079 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -597.771150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081660 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.041 local terms energy: -158.003229 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -579.587778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.587778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.631184 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.047 local terms energy: -153.732191 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -567.742344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206118 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.005 local terms energy: -149.831800 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -586.107484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.107484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.564365 (E_RNA) where: Base-Base interactions energy: -422.153 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.001 local terms energy: -164.411025 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -566.774854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.774854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.044409 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.127 local terms energy: -153.023768 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -556.960274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.960274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.267464 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.001 local terms energy: -145.433115 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -549.293072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.293072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.845856 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.001 local terms energy: -144.517992 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -522.918665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.918665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.683380 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -147.648 Base-Backbone interact. energy: -0.002 local terms energy: -137.979386 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -598.515299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.515299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642801 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.001 local terms energy: -163.163411 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -588.808717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.808717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297283 (E_RNA) where: Base-Base interactions energy: -432.173 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.003 local terms energy: -157.328112 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -590.546820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.546820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728730 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.171 local terms energy: -167.387693 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -585.274695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.274695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.666857 (E_RNA) where: Base-Base interactions energy: -430.412 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.001 local terms energy: -155.253858 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -579.641220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.641220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864926 (E_RNA) where: Base-Base interactions energy: -425.561 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.002 local terms energy: -154.301744 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -574.951994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276590 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.003 local terms energy: -159.795806 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -557.209988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.506900 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.004 local terms energy: -142.919443 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -563.030427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.030427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278359 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.001 local terms energy: -140.647516 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -537.166981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.166981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.461356 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.001 local terms energy: -139.268740 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -511.950756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.950756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.025629 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.117 local terms energy: -122.443881 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -602.508557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.611950 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.001 local terms energy: -155.246128 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -594.999738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.999738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.175572 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.001 local terms energy: -162.662495 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -597.446384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.773410 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.000 local terms energy: -162.468979 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -575.453057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.453057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723105 (E_RNA) where: Base-Base interactions energy: -420.819 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.003 local terms energy: -154.900483 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -572.628486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.356031 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.001 local terms energy: -152.100013 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -572.751101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295900 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.001 local terms energy: -156.663428 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -554.508625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000315 (E_RNA) where: Base-Base interactions energy: -411.328 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.004 local terms energy: -143.667886 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -557.991242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.991242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604531 (E_RNA) where: Base-Base interactions energy: -417.768 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.254 local terms energy: -140.582667 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -532.762530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.762530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.745968 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.001 local terms energy: -144.032630 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -540.965566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.965566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.517150 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.001 local terms energy: -141.097706 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -606.082547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.082547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.278263 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.000 local terms energy: -169.442140 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -600.556877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.556877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760382 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.003 local terms energy: -173.391985 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -593.400126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.798576 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.011 local terms energy: -160.937562 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -587.545468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.545468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.739888 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.005 local terms energy: -153.514120 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -572.642127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951278 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.290 local terms energy: -148.301335 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -574.389454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.986250 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.001 local terms energy: -157.975403 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -562.471214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.471214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.961145 (E_RNA) where: Base-Base interactions energy: -409.475 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.001 local terms energy: -153.485802 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -558.807181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.807181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.172130 (E_RNA) where: Base-Base interactions energy: -409.577 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.043 local terms energy: -149.551952 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -534.584327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.584327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.160758 (E_RNA) where: Base-Base interactions energy: -404.759 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.214 local terms energy: -130.187935 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -510.481690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.481690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.904351 (E_RNA) where: Base-Base interactions energy: -382.831 where: short stacking energy: -139.248 Base-Backbone interact. energy: -0.002 local terms energy: -128.071328 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -606.076474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.344729 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.003 local terms energy: -165.723249 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -601.212087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.212087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665010 (E_RNA) where: Base-Base interactions energy: -431.408 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.291 local terms energy: -169.966306 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -590.440980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519508 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.076 local terms energy: -162.484975 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -587.659480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.659480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.014295 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -165.171 Base-Backbone interact. energy: 0.428 local terms energy: -159.073067 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -581.077954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.485650 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.290 local terms energy: -162.804820 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -565.757098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.757098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.387070 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.001 local terms energy: -157.131698 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -566.496629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.821650 (E_RNA) where: Base-Base interactions energy: -413.691 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.156 local terms energy: -152.974295 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -559.119109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.515034 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.002 local terms energy: -154.642928 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -541.478983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.478983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696770 (E_RNA) where: Base-Base interactions energy: -406.570 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.042 local terms energy: -135.084702 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -528.077238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.077238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576369 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -146.657 Base-Backbone interact. energy: -0.007 local terms energy: -136.095246 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -606.746921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.746921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.929779 (E_RNA) where: Base-Base interactions energy: -436.912 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.002 local terms energy: -170.646635 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -600.293672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.293672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.565218 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.002 local terms energy: -161.576633 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -586.120973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.120973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.275327 (E_RNA) where: Base-Base interactions energy: -431.252 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.280 local terms energy: -154.743340 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -591.309596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.309596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.630268 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.002 local terms energy: -165.960360 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -575.900738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.041350 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -160.745 Base-Backbone interact. energy: 2.646 local terms energy: -149.747680 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -565.515701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.515701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.085500 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.003 local terms energy: -153.010853 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -566.102381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.102381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.823274 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.001 local terms energy: -154.083850 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -550.325475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.325475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508701 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.067 local terms energy: -143.060911 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -541.513390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.513390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.746877 (E_RNA) where: Base-Base interactions energy: -402.708 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.001 local terms energy: -139.037386 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -531.298264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.298264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.439350 (E_RNA) where: Base-Base interactions energy: -407.005 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.007 local terms energy: -124.427901 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -598.257148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.548609 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.001 local terms energy: -164.120227 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -594.374789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.684491 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.006 local terms energy: -167.542273 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -589.862870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.862870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.273070 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.172 local terms energy: -148.786107 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -589.879980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.879980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.034093 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.001 local terms energy: -155.339223 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -560.980818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.980818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.235052 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.001 local terms energy: -148.726542 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -569.176290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.488564 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -162.426 Base-Backbone interact. energy: 1.349 local terms energy: -150.941991 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -561.392431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.392431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.972707 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -157.556 Base-Backbone interact. energy: 0.841 local terms energy: -148.135892 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -547.281737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.281737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.754486 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.004 local terms energy: -140.217302 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -528.188948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.188948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.838862 (E_RNA) where: Base-Base interactions energy: -400.188 where: short stacking energy: -152.023 Base-Backbone interact. energy: -0.008 local terms energy: -128.643387 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -542.047256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.047256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.503587 (E_RNA) where: Base-Base interactions energy: -393.689 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.002 local terms energy: -148.812967 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -609.629577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.629577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.789383 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.000 local terms energy: -172.373098 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -591.949985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.949985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274967 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.001 local terms energy: -160.448397 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -583.089307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.089307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.237362 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.003 local terms energy: -155.728789 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -580.444760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744156 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.004 local terms energy: -165.826302 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -577.507108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.191912 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.002 local terms energy: -158.909228 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -561.962785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.435953 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.042 local terms energy: -152.253374 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -562.700934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.700934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.006640 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.001 local terms energy: -138.294960 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -567.729380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.729380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243855 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.003 local terms energy: -147.235759 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -547.291447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.291447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.747620 (E_RNA) where: Base-Base interactions energy: -407.037 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.003 local terms energy: -140.707363 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -544.962944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.962944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.385842 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.004 local terms energy: -145.976529 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -600.580028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.580028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.871873 (E_RNA) where: Base-Base interactions energy: -436.224 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.008 local terms energy: -164.639804 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -596.635499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894477 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.000 local terms energy: -167.116514 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -591.434155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.657852 (E_RNA) where: Base-Base interactions energy: -433.437 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.001 local terms energy: -158.220356 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -584.438725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538744 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.022 local terms energy: -156.411877 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -569.701893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.701893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.792293 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.010 local terms energy: -150.685413 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -567.142875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.142875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349445 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.058 local terms energy: -142.150328 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -549.607444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.607444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.767498 (E_RNA) where: Base-Base interactions energy: -409.723 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.001 local terms energy: -140.044046 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -545.114420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.114420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.521492 (E_RNA) where: Base-Base interactions energy: -402.765 where: short stacking energy: -154.418 Base-Backbone interact. energy: -0.002 local terms energy: -142.754607 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -560.471111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.367489 (E_RNA) where: Base-Base interactions energy: -408.035 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.001 local terms energy: -153.331049 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -563.075797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.318008 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.157 local terms energy: -152.436498 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -601.506017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.506017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752128 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.000 local terms energy: -165.920919 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -594.366291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.366291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.539033 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.159 local terms energy: -161.086182 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -589.570308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.570308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.849654 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.001 local terms energy: -154.950581 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -570.515657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.611460 (E_RNA) where: Base-Base interactions energy: -419.752 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.004 local terms energy: -152.674530 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -590.609719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.609719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.133942 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.001 local terms energy: -150.208947 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -574.310091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.310091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.883480 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.004 local terms energy: -157.027509 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -554.938464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.938464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.450740 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.002 local terms energy: -143.617377 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -556.562677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.562677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.884616 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.002 local terms energy: -148.903858 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -558.025160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.025160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.735060 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.001 local terms energy: -144.954806 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -553.336749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.336749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.969667 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.282 local terms energy: -135.098066 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -604.488836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.488836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.834417 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -172.602 Base-Backbone interact. energy: 0.130 local terms energy: -164.477206 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -599.938921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.938921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.995215 (E_RNA) where: Base-Base interactions energy: -436.804 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.009 local terms energy: -163.181802 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -584.833771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.911665 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.001 local terms energy: -154.311147 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -577.790614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980829 (E_RNA) where: Base-Base interactions energy: -423.630 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.003 local terms energy: -156.276766 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -586.715222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.715222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.086456 (E_RNA) where: Base-Base interactions energy: -423.983 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.289 local terms energy: -162.814090 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -571.020299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.020299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.288397 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.157 local terms energy: -151.092864 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -568.835808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.835808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176311 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.002 local terms energy: -155.808381 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -557.035243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.035243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.053825 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.004 local terms energy: -131.044074 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -544.909469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.909469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.376486 (E_RNA) where: Base-Base interactions energy: -409.004 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.050 local terms energy: -136.323268 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -528.814306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.814306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.703575 (E_RNA) where: Base-Base interactions energy: -387.387 where: short stacking energy: -145.220 Base-Backbone interact. energy: 0.065 local terms energy: -142.381168 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -603.798270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.798270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.418070 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.001 local terms energy: -173.141968 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -596.651056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019773 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.007 local terms energy: -168.286470 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -591.271156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.271156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.732549 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.003 local terms energy: -151.801519 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -580.849661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.099229 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.001 local terms energy: -157.095873 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -573.308889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.308889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.037021 (E_RNA) where: Base-Base interactions energy: -415.764 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.001 local terms energy: -158.271781 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -568.798873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.798873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.350157 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.005 local terms energy: -153.370283 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -560.858313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.858313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.585651 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.159 local terms energy: -143.013359 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -557.446585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.446585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.974615 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.001 local terms energy: -147.664872 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -543.913693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.913693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.157535 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.002 local terms energy: -130.324476 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -511.045777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.045777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.969867 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.027 local terms energy: -133.138351 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -606.556008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.556008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.664627 (E_RNA) where: Base-Base interactions energy: -447.769 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.001 local terms energy: -160.672729 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -596.655416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.655416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770151 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.003 local terms energy: -169.871840 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -592.466517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.466517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.813403 (E_RNA) where: Base-Base interactions energy: -425.526 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.239 local terms energy: -167.048975 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -588.344104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.344104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.451950 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.001 local terms energy: -162.231799 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -564.489641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.489641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.638240 (E_RNA) where: Base-Base interactions energy: -415.994 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.001 local terms energy: -148.642910 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -577.640079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.640079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.898990 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.580 local terms energy: -151.298855 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -569.028989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.028989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255953 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.001 local terms energy: -153.717664 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -536.351243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.351243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573613 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.098 local terms energy: -133.239241 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -538.068133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.068133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.266858 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.001 local terms energy: -134.935767 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -526.845352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.845352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.854459 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.001 local terms energy: -129.924500 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -598.485864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.485864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715998 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.001 local terms energy: -153.655384 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -599.364456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.525731 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.002 local terms energy: -163.821700 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -593.004161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.004161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.209839 (E_RNA) where: Base-Base interactions energy: -433.728 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.000 local terms energy: -161.122007 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -580.080135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.080135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.752467 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.042 local terms energy: -159.257130 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -576.585801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.771554 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.001 local terms energy: -151.686814 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -563.869357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.083852 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.056 local terms energy: -141.581724 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -560.226218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.226218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.774706 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -158.791 Base-Backbone interact. energy: 0.385 local terms energy: -150.176408 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -546.549957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.549957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.696456 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.211 local terms energy: -140.397943 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -544.926426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.926426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.422595 (E_RNA) where: Base-Base interactions energy: -396.221 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.005 local terms energy: -149.197233 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -529.849326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.849326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.377728 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.001 local terms energy: -136.877551 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -602.047830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.047830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558118 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.003 local terms energy: -163.891755 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -595.518259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.518259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745913 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.216 local terms energy: -158.881129 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -594.169927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.279733 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.004 local terms energy: -160.451193 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -585.718678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.718678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.863028 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.004 local terms energy: -157.750827 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -573.940641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.309802 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.003 local terms energy: -157.301357 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -568.161940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.161940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616905 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.001 local terms energy: -145.942006 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -549.566407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.566407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.905251 (E_RNA) where: Base-Base interactions energy: -412.477 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.002 local terms energy: -137.773314 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -550.580376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.580376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.282800 (E_RNA) where: Base-Base interactions energy: -406.573 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.044 local terms energy: -144.665662 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -541.152756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.152756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.361526 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.002 local terms energy: -136.668266 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -542.052594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.052594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556987 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.001 local terms energy: -130.790269 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -602.931030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.931030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203203 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.005 local terms energy: -166.012349 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -597.776759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.776759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.847387 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.002 local terms energy: -163.321394 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -579.770234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.770234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.021045 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.003 local terms energy: -158.507756 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -586.677269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.677269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.926512 (E_RNA) where: Base-Base interactions energy: -427.959 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.086 local terms energy: -158.881323 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -579.724702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.724702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880474 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.004 local terms energy: -156.213245 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -568.780168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.780168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.146258 (E_RNA) where: Base-Base interactions energy: -422.841 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.001 local terms energy: -146.304638 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -578.425748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.425748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.499420 (E_RNA) where: Base-Base interactions energy: -417.009 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.002 local terms energy: -161.488123 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -559.116206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.116206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748221 (E_RNA) where: Base-Base interactions energy: -412.987 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.001 local terms energy: -147.731230 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -548.313756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.313756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.312827 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.035 local terms energy: -150.474378 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -534.132478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.132478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627155 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.004 local terms energy: -145.027929 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -602.716612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.716612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.027461 (E_RNA) where: Base-Base interactions energy: -436.102 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.015 local terms energy: -166.994402 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -606.087214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266167 (E_RNA) where: Base-Base interactions energy: -443.986 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.001 local terms energy: -162.279858 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -585.139330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.139330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408338 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.001 local terms energy: -156.305315 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -577.642439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.642439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.997592 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -153.682794 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -575.516812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.516812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.718692 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.001 local terms energy: -152.576459 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -575.835826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.835826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.041664 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.243 local terms energy: -160.433947 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -555.049684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.049684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355025 (E_RNA) where: Base-Base interactions energy: -405.660 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.002 local terms energy: -150.457339 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -560.548135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.548135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.776284 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.006 local terms energy: -148.510385 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -538.769851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.769851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328228 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.041 local terms energy: -128.730164 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -538.329504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.329504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.819769 (E_RNA) where: Base-Base interactions energy: -406.524 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.003 local terms energy: -132.292685 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -601.718837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.942289 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.001 local terms energy: -170.294305 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -595.717809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.717809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.991072 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.006 local terms energy: -165.939737 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -595.073023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.073023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.269291 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.001 local terms energy: -160.597296 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -581.857953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.857953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.012690 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.041 local terms energy: -154.750662 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -573.476202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.476202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609911 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.001 local terms energy: -155.633988 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -571.077573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.466217 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.003 local terms energy: -154.039995 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -559.128041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.128041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756915 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.001 local terms energy: -149.504992 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -551.363762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.363762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742893 (E_RNA) where: Base-Base interactions energy: -416.093 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.003 local terms energy: -135.647066 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -545.237136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.237136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.901796 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.137 local terms energy: -148.698983 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -527.576140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.576140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.219315 (E_RNA) where: Base-Base interactions energy: -384.197 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.242 local terms energy: -143.779910 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -598.987304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.987304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171238 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.001 local terms energy: -167.404343 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -599.016485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.349667 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.238 local terms energy: -160.490578 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -599.108871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.108871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.286184 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.002 local terms energy: -161.245683 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -576.124127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.124127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.389592 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.217 local terms energy: -140.783249 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -565.929919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.929919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.338246 (E_RNA) where: Base-Base interactions energy: -413.944 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.195 local terms energy: -152.198715 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -563.098540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.098540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.223556 (E_RNA) where: Base-Base interactions energy: -426.035 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.001 local terms energy: -137.187957 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -9.976 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -557.984813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.984813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.518967 (E_RNA) where: Base-Base interactions energy: -410.075 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.001 local terms energy: -148.443359 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -546.188522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.188522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.766837 (E_RNA) where: Base-Base interactions energy: -397.030 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.006 local terms energy: -149.730911 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -543.470665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.256369 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.131 local terms energy: -147.769001 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -531.695071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.695071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.921790 (E_RNA) where: Base-Base interactions energy: -395.556 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.023 local terms energy: -136.342646 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -604.888736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.888736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.130340 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.006 local terms energy: -168.130846 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -600.106632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.212527 (E_RNA) where: Base-Base interactions energy: -432.263 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.004 local terms energy: -167.945374 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -584.992054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.272593 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.024 local terms energy: -163.508493 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -579.395236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595521 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.041 local terms energy: -154.010892 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -573.270649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.270649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613884 (E_RNA) where: Base-Base interactions energy: -417.205 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.046 local terms energy: -156.362315 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -556.650535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.650535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185825 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.163 local terms energy: -137.335146 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -572.031626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.031626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451251 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.001 local terms energy: -160.794618 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -558.693652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.693652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907001 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.283 local terms energy: -137.667324 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -547.514058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.514058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051783 (E_RNA) where: Base-Base interactions energy: -399.423 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.136 local terms energy: -148.493186 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -545.387211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.387211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.663644 (E_RNA) where: Base-Base interactions energy: -409.514 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.129 local terms energy: -136.993769 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -595.808906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.808906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038973 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.004 local terms energy: -156.567193 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -595.585401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.585401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.672851 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.002 local terms energy: -161.987474 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -583.286791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.475989 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.003 local terms energy: -155.908361 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -581.289730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.289730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.387884 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.592 local terms energy: -149.804809 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -580.586664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689987 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.003 local terms energy: -152.465836 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -550.827619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.827619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.183694 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.002 local terms energy: -143.036906 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -552.786137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.786137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159184 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.001 local terms energy: -143.071239 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -552.420994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.420994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576839 (E_RNA) where: Base-Base interactions energy: -397.248 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.001 local terms energy: -155.328195 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -549.710514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027722 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.042 local terms energy: -139.421399 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -537.079183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.079183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.709582 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.767 local terms energy: -133.140140 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -615.915253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.915253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.039226 (E_RNA) where: Base-Base interactions energy: -444.905 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.001 local terms energy: -171.133196 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -592.303232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.303232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586297 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.003 local terms energy: -155.158518 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -596.400632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.400632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681875 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.000 local terms energy: -169.315837 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -588.598937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.651460 (E_RNA) where: Base-Base interactions energy: -438.747 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.051 local terms energy: -149.853558 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -577.297299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.297299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540704 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.487 local terms energy: -152.375707 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -570.043867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.043867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178830 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.042 local terms energy: -143.818675 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -552.870422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.870422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248122 (E_RNA) where: Base-Base interactions energy: -412.374 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.002 local terms energy: -142.073780 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -547.539279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.539279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.943876 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.008 local terms energy: -142.880488 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -553.685252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.685252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109371 (E_RNA) where: Base-Base interactions energy: -413.737 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.009 local terms energy: -140.363551 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -518.901247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.901247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.371550 (E_RNA) where: Base-Base interactions energy: -388.955 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.002 local terms energy: -130.414967 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -604.493532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.678677 (E_RNA) where: Base-Base interactions energy: -445.925 where: short stacking energy: -171.775 Base-Backbone interact. energy: -0.006 local terms energy: -158.747640 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -595.711234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.711234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984084 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.002 local terms energy: -168.428853 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -594.689611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967367 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.278 local terms energy: -164.416864 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -580.237803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.237803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.469460 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.001 local terms energy: -155.676896 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -589.292340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.292340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.398434 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.005 local terms energy: -155.116001 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -560.367436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.367436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035420 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.002 local terms energy: -155.818555 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -552.093247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.093247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514303 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.001 local terms energy: -141.730953 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -560.109983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.109983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462636 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.001 local terms energy: -147.555394 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -534.135674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.135674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.385403 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.001 local terms energy: -134.204019 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -537.980272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.980272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.542493 (E_RNA) where: Base-Base interactions energy: -394.974 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.001 local terms energy: -143.567142 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -605.361440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.361440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.520941 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.002 local terms energy: -167.075179 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -592.232716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.232716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.517020 (E_RNA) where: Base-Base interactions energy: -438.735 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.001 local terms energy: -153.781411 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -591.522744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.522744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.718100 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.004 local terms energy: -166.528783 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -600.494746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.610016 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.125 local terms energy: -167.008100 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -575.098765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.259174 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.019 local terms energy: -159.996111 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -561.593667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.593667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.873364 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.001 local terms energy: -140.714042 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -563.225006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.225006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344985 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.001 local terms energy: -149.747761 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -544.093512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.093512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.649047 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.010 local terms energy: -142.157669 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -546.540874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.540874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.943246 (E_RNA) where: Base-Base interactions energy: -410.192 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.008 local terms energy: -136.742727 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -549.940793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.159449 (E_RNA) where: Base-Base interactions energy: -408.197 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.002 local terms energy: -141.960610 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -593.700124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.700124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.277043 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.001 local terms energy: -166.902217 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -594.570506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.570506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.745498 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.002 local terms energy: -155.155154 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -584.590335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771499 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.003 local terms energy: -146.592207 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -587.354761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.354761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.482820 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.042 local terms energy: -157.080145 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -575.567998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.567998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.841334 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.005 local terms energy: -166.532402 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -576.604322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.604322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657524 (E_RNA) where: Base-Base interactions energy: -432.393 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.002 local terms energy: -146.121161 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -567.575217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.575217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.835611 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.000 local terms energy: -154.601968 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -549.505864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.505864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862421 (E_RNA) where: Base-Base interactions energy: -407.378 where: short stacking energy: -157.423 Base-Backbone interact. energy: 0.581 local terms energy: -143.065021 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -556.762162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.762162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.023349 (E_RNA) where: Base-Base interactions energy: -411.976 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.003 local terms energy: -145.044735 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -530.154661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.154661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.709762 (E_RNA) where: Base-Base interactions energy: -381.783 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.026 local terms energy: -148.901012 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -601.305596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.305596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.395767 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.002 local terms energy: -167.574994 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -591.684024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.714489 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.001 local terms energy: -160.554457 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -592.466495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.466495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.599470 (E_RNA) where: Base-Base interactions energy: -428.514 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.280 local terms energy: -163.805090 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -594.289744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.289744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432535 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.001 local terms energy: -164.993216 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.143 (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: 293 Temperature: 1.100000 Total energy: -573.178879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.178879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532558 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.002 local terms energy: -147.828629 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -576.896018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.896018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.082231 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.001 local terms energy: -160.403500 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -559.540548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.540548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.997776 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.049 local terms energy: -151.817561 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -559.253584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.253584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.313642 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.004 local terms energy: -143.159720 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -560.269641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.269641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395568 (E_RNA) where: Base-Base interactions energy: -417.814 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.001 local terms energy: -142.581240 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -533.722066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.722066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.056314 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.001 local terms energy: -138.166388 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -602.973192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.973192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.154469 (E_RNA) where: Base-Base interactions energy: -435.693 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.001 local terms energy: -167.460236 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -593.000290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357533 (E_RNA) where: Base-Base interactions energy: -426.207 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.003 local terms energy: -167.237376 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -589.809766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.809766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.983062 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.437 local terms energy: -162.844394 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -581.612634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.704356 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.000 local terms energy: -153.626442 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -559.785546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.785546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.108941 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.001 local terms energy: -152.661342 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -565.359381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.575737 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.001 local terms energy: -158.318988 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -555.966685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.966685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.327867 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -158.311 Base-Backbone interact. energy: 0.688 local terms energy: -148.817280 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -548.893218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.893218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.099900 (E_RNA) where: Base-Base interactions energy: -394.197 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.001 local terms energy: -154.902369 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -551.026746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.460700 (E_RNA) where: Base-Base interactions energy: -411.301 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.001 local terms energy: -140.158022 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -543.879158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.879158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275272 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.003 local terms energy: -138.249384 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -591.881821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306724 (E_RNA) where: Base-Base interactions energy: -435.843 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.012 local terms energy: -156.452051 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -594.213355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.213355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562921 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.002 local terms energy: -160.739055 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -592.424013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.424013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.596619 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.011 local terms energy: -160.332325 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -577.667199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.828873 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.001 local terms energy: -156.139129 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -577.627719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.627719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807040 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.575 local terms energy: -163.215935 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -561.190933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.190933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654036 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.003 local terms energy: -142.966320 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -567.420687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.420687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.558571 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.001 local terms energy: -146.601680 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -552.095619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.483445 (E_RNA) where: Base-Base interactions energy: -415.408 where: short stacking energy: -162.569 Base-Backbone interact. energy: 1.143 local terms energy: -138.218101 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -551.908036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.908036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.213691 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.002 local terms energy: -135.965274 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -541.362392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.362392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.535264 (E_RNA) where: Base-Base interactions energy: -401.493 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.002 local terms energy: -140.040373 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -599.984675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.984675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.022190 (E_RNA) where: Base-Base interactions energy: -435.232 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.053 local terms energy: -164.950826 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -584.773820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.811568 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.157 local terms energy: -163.065762 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -576.537168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621327 (E_RNA) where: Base-Base interactions energy: -428.288 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.001 local terms energy: -148.332451 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -580.696248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.696248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.825252 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.001 local terms energy: -151.329901 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -575.006378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.212411 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.009 local terms energy: -154.409341 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -559.853345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.853345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290646 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.241 local terms energy: -146.352734 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -552.748206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953216 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.172 local terms energy: -147.090375 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -553.732355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.900063 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.001 local terms energy: -136.155941 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -533.957291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.957291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.737242 (E_RNA) where: Base-Base interactions energy: -391.998 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.006 local terms energy: -142.733921 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -545.590862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.764950 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.001 local terms energy: -141.051200 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -598.344870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.616059 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.002 local terms energy: -166.210859 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -596.651473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.773865 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.000 local terms energy: -168.972523 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -591.568474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.568474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.004517 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.003 local terms energy: -159.990054 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -580.551894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.551894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.043416 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.002 local terms energy: -153.379675 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -570.332984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.332984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438010 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.007 local terms energy: -146.829899 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -558.931130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.109543 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.003 local terms energy: -146.649397 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -559.235013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.235013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.492121 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.001 local terms energy: -145.955903 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -566.031373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.359116 (E_RNA) where: Base-Base interactions energy: -424.169 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.004 local terms energy: -142.186563 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -543.563196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.563196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.208984 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.004 local terms energy: -146.673034 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -533.632240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.632240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.818836 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.002 local terms energy: -133.279904 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -594.853434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.853434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903470 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.001 local terms energy: -158.734440 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -596.281749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451084 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.001 local terms energy: -160.428214 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -596.571134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.571134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785936 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.001 local terms energy: -159.396256 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -584.417596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.535318 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.122 local terms energy: -156.312597 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -577.288136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.578410 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.090 local terms energy: -150.661147 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -559.265669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.563216 (E_RNA) where: Base-Base interactions energy: -421.864 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.042 local terms energy: -137.838006 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -552.442054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.442054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.640302 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -154.503 Base-Backbone interact. energy: -0.001 local terms energy: -151.903614 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -550.044133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.044133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.318941 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.123 local terms energy: -151.479632 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -543.166206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.166206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.499092 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.001 local terms energy: -134.012702 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -539.693450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.693450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.562789 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.080 local terms energy: -147.973329 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -601.606229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043011 (E_RNA) where: Base-Base interactions energy: -440.572 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.001 local terms energy: -161.469730 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -591.319033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449520 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.001 local terms energy: -168.694186 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -594.850164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.850164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.988575 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.001 local terms energy: -171.060096 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -580.593073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.719519 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.001 local terms energy: -153.171683 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -581.565430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.565430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992630 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.001 local terms energy: -157.007446 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -568.444063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.444063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588862 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.001 local terms energy: -152.497529 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -547.138577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.138577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402011 (E_RNA) where: Base-Base interactions energy: -410.834 where: short stacking energy: -154.236 Base-Backbone interact. energy: -0.020 local terms energy: -136.547842 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -556.505594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.505594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806284 (E_RNA) where: Base-Base interactions energy: -410.475 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.001 local terms energy: -146.330013 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -544.722979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.722979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.184634 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.861 local terms energy: -139.752394 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -539.933423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.933423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455074 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.003 local terms energy: -144.414177 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -603.412577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.412577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.441248 (E_RNA) where: Base-Base interactions energy: -444.719 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.001 local terms energy: -158.721928 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -589.819581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.819581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.995683 (E_RNA) where: Base-Base interactions energy: -425.668 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.001 local terms energy: -164.326387 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -584.425953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.425953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744493 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.042 local terms energy: -152.531449 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -587.861443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.442641 (E_RNA) where: Base-Base interactions energy: -425.393 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.009 local terms energy: -163.040252 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -575.335926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.335926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526817 (E_RNA) where: Base-Base interactions energy: -422.744 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.002 local terms energy: -152.780860 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -563.311749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.311749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477443 (E_RNA) where: Base-Base interactions energy: -411.409 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.001 local terms energy: -152.067239 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -564.474399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.701419 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.000 local terms energy: -145.180320 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -553.229036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.229036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.461036 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.003 local terms energy: -138.221609 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -547.280832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.280832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.764046 (E_RNA) where: Base-Base interactions energy: -414.842 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.161 local terms energy: -132.761011 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -539.772316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.772316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.401052 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.469 local terms energy: -140.521703 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -603.623424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.624982 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.001 local terms energy: -160.295727 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.002 (S_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: 301 Temperature: 0.950000 Total energy: -588.488509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.488509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.783226 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.042 local terms energy: -154.587764 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -590.825604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.825604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.094160 (E_RNA) where: Base-Base interactions energy: -435.694 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.003 local terms energy: -155.397036 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -575.447309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066866 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.047 local terms energy: -150.687569 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -582.061179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.061179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.514247 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.001 local terms energy: -154.301213 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -569.111393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.111393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.398248 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.156 local terms energy: -151.142743 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -556.307364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.856206 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.102 local terms energy: -137.144986 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -554.234258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.234258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.652992 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.001 local terms energy: -143.380912 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -542.372290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.372290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.301768 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.001 local terms energy: -143.695733 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -530.497326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.497326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.844322 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.384 local terms energy: -123.478165 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -598.924347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.140524 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.000 local terms energy: -162.323002 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -595.937998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.251163 (E_RNA) where: Base-Base interactions energy: -429.894 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.000 local terms energy: -166.357281 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -588.358360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.358360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.489766 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.004 local terms energy: -162.638570 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -588.774830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.774830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972788 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.003 local terms energy: -157.317135 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -578.511791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.019787 (E_RNA) where: Base-Base interactions energy: -416.960 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.001 local terms energy: -162.058621 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -569.763625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.763625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118608 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.042 local terms energy: -160.313272 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -568.660598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.660598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.922794 (E_RNA) where: Base-Base interactions energy: -428.370 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.002 local terms energy: -140.550753 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -549.558798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.558798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.757816 (E_RNA) where: Base-Base interactions energy: -411.702 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.580 local terms energy: -137.475858 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -546.384385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.384385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.509828 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.001 local terms energy: -133.168024 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -548.860714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.860714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.969892 (E_RNA) where: Base-Base interactions energy: -407.999 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.004 local terms energy: -141.826615 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -598.264331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421222 (E_RNA) where: Base-Base interactions energy: -442.065 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.001 local terms energy: -156.355424 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -605.326859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.326859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.359701 (E_RNA) where: Base-Base interactions energy: -448.825 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.011 local terms energy: -156.523253 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -585.331892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.331892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443242 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.010 local terms energy: -147.945945 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -579.828973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.828973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.245636 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.004 local terms energy: -155.988936 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -585.669316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.813044 (E_RNA) where: Base-Base interactions energy: -424.417 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.003 local terms energy: -161.393197 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -574.563483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.990573 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.000 local terms energy: -154.734698 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -561.932162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.932162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.424288 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.001 local terms energy: -148.268678 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -553.781580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.781580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.939545 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.043 local terms energy: -141.445177 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -527.493022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.493022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.952551 (E_RNA) where: Base-Base interactions energy: -385.631 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.002 local terms energy: -142.319623 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -538.546126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.546126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.961310 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.001 local terms energy: -140.890159 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -603.442211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.442211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.563881 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.001 local terms energy: -161.620103 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -587.263871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.263871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015871 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.001 local terms energy: -161.591059 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -595.298068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.298068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470776 (E_RNA) where: Base-Base interactions energy: -439.085 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.001 local terms energy: -156.384759 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -597.634175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.634175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.801030 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.001 local terms energy: -161.620896 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -579.563800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.563800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136175 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.004 local terms energy: -160.811222 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -572.063864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.063864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284437 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.012 local terms energy: -151.058892 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -557.022464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.022464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.282333 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.048 local terms energy: -142.589871 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -552.076609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.076609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420765 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.014 local terms energy: -141.815894 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -531.658777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.658777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.096089 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.243 local terms energy: -134.936835 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -542.831175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.373281 (E_RNA) where: Base-Base interactions energy: -401.682 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.006 local terms energy: -142.997473 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -602.048412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.359256 (E_RNA) where: Base-Base interactions energy: -433.053 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.007 local terms energy: -169.299762 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -608.030850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.030850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.160225 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.002 local terms energy: -170.670394 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -579.844695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983783 (E_RNA) where: Base-Base interactions energy: -420.304 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.073 local terms energy: -159.606797 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -590.588640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.792830 (E_RNA) where: Base-Base interactions energy: -437.393 where: short stacking energy: -162.711 Base-Backbone interact. energy: -0.001 local terms energy: -153.398540 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -571.218230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.218230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370832 (E_RNA) where: Base-Base interactions energy: -416.105 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.001 local terms energy: -155.264551 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -561.620494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.620494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813123 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.001 local terms energy: -151.021160 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -563.470634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.470634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169160 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.025 local terms energy: -150.317055 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -540.602335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.602335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.220759 (E_RNA) where: Base-Base interactions energy: -405.973 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.123 local terms energy: -135.421310 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -563.431270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.431270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.210137 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.239 local terms energy: -146.056134 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -537.167732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.167732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.467731 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.008 local terms energy: -139.872712 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -603.839566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.839566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892455 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.005 local terms energy: -168.439683 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -597.243405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.343387 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.758 local terms energy: -172.095571 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -588.264761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.346471 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.001 local terms energy: -151.140401 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -572.457793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.772996 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.018 local terms energy: -149.304437 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -579.870025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.870025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068305 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.001 local terms energy: -153.536451 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -572.527167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.527167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.794563 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.289 local terms energy: -152.622433 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -556.556103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.556103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642963 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.285 local terms energy: -143.230462 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -549.720557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.720557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.942046 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -161.317 Base-Backbone interact. energy: 1.057 local terms energy: -146.590120 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -549.640593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.640593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.945105 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.007 local terms energy: -149.118106 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -544.825812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.825812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.104528 (E_RNA) where: Base-Base interactions energy: -401.809 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.001 local terms energy: -143.294683 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -603.949158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.949158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.109657 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.001 local terms energy: -172.384034 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -597.985634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.233809 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.001 local terms energy: -166.348643 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -592.766151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956391 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.156 local terms energy: -162.362401 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -583.774487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263210 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.326 local terms energy: -161.587958 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -572.913989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.913989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.133209 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.001 local terms energy: -149.192672 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -563.749509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.749509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110738 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.002 local terms energy: -141.584418 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -578.563059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.563059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.674580 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.001 local terms energy: -147.523451 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -553.877547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.124063 (E_RNA) where: Base-Base interactions energy: -399.112 where: short stacking energy: -151.668 Base-Backbone interact. energy: 0.259 local terms energy: -155.271734 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -547.090533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.090533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.249772 (E_RNA) where: Base-Base interactions energy: -413.175 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.001 local terms energy: -134.073901 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -553.291013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.291013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.579744 (E_RNA) where: Base-Base interactions energy: -401.236 where: short stacking energy: -149.508 Base-Backbone interact. energy: -0.004 local terms energy: -152.339948 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -600.004412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.062645 (E_RNA) where: Base-Base interactions energy: -436.399 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.004 local terms energy: -163.659368 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -597.947875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.947875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051111 (E_RNA) where: Base-Base interactions energy: -436.229 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.003 local terms energy: -161.819230 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -581.905553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027135 (E_RNA) where: Base-Base interactions energy: -426.366 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.002 local terms energy: -155.659241 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -582.150244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217162 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.029 local terms energy: -162.380465 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -576.317747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697604 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.010 local terms energy: -152.700644 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -558.603198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.603198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.123020 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.002 local terms energy: -147.075622 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -569.995704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.995704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.336874 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.294 local terms energy: -149.590707 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -559.058533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.058533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.492886 (E_RNA) where: Base-Base interactions energy: -408.998 where: short stacking energy: -161.990 Base-Backbone interact. energy: 0.748 local terms energy: -151.242558 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -547.905384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.905384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.415788 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.042 local terms energy: -146.652529 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -548.800390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.800390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.993976 (E_RNA) where: Base-Base interactions energy: -410.434 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.323 local terms energy: -138.237102 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -603.376593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.522741 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.002 local terms energy: -162.684716 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -595.084796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.084796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191681 (E_RNA) where: Base-Base interactions energy: -441.989 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.000 local terms energy: -153.202759 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -588.782672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.782672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993784 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.001 local terms energy: -158.670003 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -577.467670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726589 (E_RNA) where: Base-Base interactions energy: -425.260 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.003 local terms energy: -152.462852 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -576.308915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.308915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.675681 (E_RNA) where: Base-Base interactions energy: -425.973 where: short stacking energy: -162.373 Base-Backbone interact. energy: 2.315 local terms energy: -153.017921 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -560.211304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.211304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617232 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.003 local terms energy: -137.053549 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -553.247017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.247017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560754 (E_RNA) where: Base-Base interactions energy: -414.988 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.001 local terms energy: -139.082003 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -548.310206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.310206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.986898 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.000 local terms energy: -148.567455 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -545.781171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.781171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.098175 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -146.323 Base-Backbone interact. energy: -0.002 local terms energy: -145.656628 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -521.992725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.556560 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -144.093 Base-Backbone interact. energy: -0.157 local terms energy: -137.324556 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -602.479914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.479914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890822 (E_RNA) where: Base-Base interactions energy: -432.935 where: short stacking energy: -170.574 Base-Backbone interact. energy: -0.000 local terms energy: -169.955043 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -603.528114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.528114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.050731 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.001 local terms energy: -174.108715 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -587.303817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.303817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.548446 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.000 local terms energy: -157.716667 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -586.074618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248422 (E_RNA) where: Base-Base interactions energy: -432.154 where: short stacking energy: -168.962 Base-Backbone interact. energy: -0.002 local terms energy: -154.092754 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -582.077873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.077873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392622 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.020 local terms energy: -154.248419 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -565.579889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.579889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.978024 (E_RNA) where: Base-Base interactions energy: -410.517 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.003 local terms energy: -155.458717 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -566.357993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.357993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.813074 (E_RNA) where: Base-Base interactions energy: -417.168 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.000 local terms energy: -149.644676 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -556.625182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.625182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372490 (E_RNA) where: Base-Base interactions energy: -411.461 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.001 local terms energy: -146.188916 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -537.527534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.527534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.798737 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.724 local terms energy: -130.804744 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -526.926707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.926707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.804370 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -146.159 Base-Backbone interact. energy: 1.086 local terms energy: -129.499980 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.878 (S_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: 311 Temperature: 0.900000 Total energy: -595.390408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.478788 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.239 local terms energy: -166.363319 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -586.327330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.327330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.548110 (E_RNA) where: Base-Base interactions energy: -432.091 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.004 local terms energy: -154.453322 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -586.804216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.960279 (E_RNA) where: Base-Base interactions energy: -437.008 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.018 local terms energy: -149.934258 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -574.341557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.341557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.548625 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.004 local terms energy: -148.771609 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -576.742044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.742044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.941836 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.002 local terms energy: -148.291796 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -573.426209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.687622 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.102 local terms energy: -160.363176 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -567.350009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.350009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.867073 (E_RNA) where: Base-Base interactions energy: -422.328 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.021 local terms energy: -147.646813 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -553.306713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.306713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.594492 (E_RNA) where: Base-Base interactions energy: -391.336 where: short stacking energy: -145.901 Base-Backbone interact. energy: -0.197 local terms energy: -162.061350 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -558.141612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.141612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.388324 (E_RNA) where: Base-Base interactions energy: -399.991 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.004 local terms energy: -158.393495 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -546.164225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.164225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637776 (E_RNA) where: Base-Base interactions energy: -404.347 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.283 local terms energy: -142.007980 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -607.181546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.364180 (E_RNA) where: Base-Base interactions energy: -438.868 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.001 local terms energy: -168.494992 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -593.317366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.317366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693646 (E_RNA) where: Base-Base interactions energy: -432.352 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.335 local terms energy: -161.007279 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -579.868721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.959482 (E_RNA) where: Base-Base interactions energy: -422.576 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.001 local terms energy: -157.383021 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -581.289858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.289858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.700891 (E_RNA) where: Base-Base interactions energy: -424.618 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.122 local terms energy: -156.961070 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.013095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.013095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.120796 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.001 local terms energy: -156.418983 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -562.322905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.322905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549229 (E_RNA) where: Base-Base interactions energy: -406.862 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.042 local terms energy: -155.645356 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -557.268796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.268796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.586311 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.001 local terms energy: -140.299967 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -554.906783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.273778 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.001 local terms energy: -142.064572 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -539.575680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.575680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.199143 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.163 local terms energy: -137.365329 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -544.009573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.009573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.203985 (E_RNA) where: Base-Base interactions energy: -409.609 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.002 local terms energy: -134.593331 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -603.253115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.253115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.334081 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.002 local terms energy: -162.217609 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -593.184839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.184839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.404056 (E_RNA) where: Base-Base interactions energy: -435.532 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.002 local terms energy: -157.869959 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -589.515255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.714043 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.001 local terms energy: -158.494392 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -578.597799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.987538 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.002 local terms energy: -159.253437 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -593.036243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.036243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.175103 (E_RNA) where: Base-Base interactions energy: -432.207 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.000 local terms energy: -160.967434 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -561.510337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.510337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.642768 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.159 local terms energy: -148.045152 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -560.481719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.829022 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.003 local terms energy: -158.732867 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -555.530363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.530363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.056017 (E_RNA) where: Base-Base interactions energy: -402.356 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.299 local terms energy: -153.400951 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -545.660029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.660029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.085108 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.389 local terms energy: -140.914720 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -548.402946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.402946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248978 (E_RNA) where: Base-Base interactions energy: -408.588 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.001 local terms energy: -140.659802 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -599.647125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.647125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.767175 (E_RNA) where: Base-Base interactions energy: -433.272 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.001 local terms energy: -166.494767 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -607.912537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.912537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.124032 (E_RNA) where: Base-Base interactions energy: -437.086 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.156 local terms energy: -170.881356 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -585.254073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.254073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.471441 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.043 local terms energy: -149.921516 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -581.147259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299837 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.003 local terms energy: -155.689995 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -568.548574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.548574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.710921 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.001 local terms energy: -151.786919 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -562.577410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.577410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.876349 (E_RNA) where: Base-Base interactions energy: -409.486 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.008 local terms energy: -153.382182 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -562.545678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.545678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.839088 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.041 local terms energy: -153.875014 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -554.580749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.580749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.797581 (E_RNA) where: Base-Base interactions energy: -412.523 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.001 local terms energy: -142.273513 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -547.955316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.955316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.579060 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.003 local terms energy: -142.874537 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -528.714215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.714215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.325997 (E_RNA) where: Base-Base interactions energy: -385.650 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.212 local terms energy: -143.464862 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -603.405895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.405895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.580625 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.043 local terms energy: -166.927585 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -596.324011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.324011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438396 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.001 local terms energy: -157.326860 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -587.345933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.345933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.501909 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.000 local terms energy: -156.013574 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -580.562057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.562057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.705637 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -156.593 Base-Backbone interact. energy: -0.001 local terms energy: -155.864134 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -573.473377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.473377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680179 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.001 local terms energy: -159.705388 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -559.935723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.935723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.149987 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.127 local terms energy: -146.489527 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -564.369976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.209354 (E_RNA) where: Base-Base interactions energy: -417.644 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.001 local terms energy: -147.563610 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -568.023512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.104848 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.000 local terms energy: -149.506831 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -546.934561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.934561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.828328 (E_RNA) where: Base-Base interactions energy: -414.800 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.165 local terms energy: -132.863669 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -529.415914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.692426 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.002 local terms energy: -130.241563 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -609.527323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.527323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.903072 (E_RNA) where: Base-Base interactions energy: -448.639 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.001 local terms energy: -161.262656 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -598.141015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.141015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.607979 (E_RNA) where: Base-Base interactions energy: -433.502 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.281 local terms energy: -164.825000 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -592.742300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.742300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212142 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.013 local terms energy: -166.718338 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -584.122834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.122834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420160 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.003 local terms energy: -153.486037 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -582.879187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.879187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.148927 (E_RNA) where: Base-Base interactions energy: -428.013 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.016 local terms energy: -156.783910 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -566.002921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.002921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300215 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.001 local terms energy: -160.758094 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -570.472221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.718403 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.122 local terms energy: -152.481515 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -546.912884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.912884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.236185 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.016 local terms energy: -144.103169 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -547.926051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.563869 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.217 local terms energy: -152.452859 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -544.224386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.224386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694713 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.002 local terms energy: -151.673484 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -602.240001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.240001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.556047 (E_RNA) where: Base-Base interactions energy: -439.369 where: short stacking energy: -171.761 Base-Backbone interact. energy: -0.002 local terms energy: -163.185199 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -597.967345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.967345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.339709 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.001 local terms energy: -162.543830 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -594.279845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.398676 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.001 local terms energy: -163.238528 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -587.107937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.107937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.429518 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.002 local terms energy: -158.062377 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -571.333659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.333659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077805 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.123 local terms energy: -146.850137 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -574.852414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.852414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086421 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.003 local terms energy: -151.174580 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -566.493205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.641687 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.000 local terms energy: -141.675670 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -547.960957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.960957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.145556 (E_RNA) where: Base-Base interactions energy: -396.073 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.001 local terms energy: -154.140172 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -550.015610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293740 (E_RNA) where: Base-Base interactions energy: -397.461 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.047 local terms energy: -152.785256 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -534.552373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.552373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.865226 (E_RNA) where: Base-Base interactions energy: -405.792 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.002 local terms energy: -129.216753 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -597.778004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.778004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897700 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.535 local terms energy: -164.188674 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -597.969923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.969923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.019620 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.016 local terms energy: -164.678335 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -588.689328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.689328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.285358 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.000 local terms energy: -161.448152 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -590.232184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.232184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387201 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.000 local terms energy: -158.796544 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -578.566132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.566132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.983856 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.009 local terms energy: -159.750166 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -571.194433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.194433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803554 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.003 local terms energy: -155.335054 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -572.190893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.190893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.256581 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.004 local terms energy: -152.955785 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -555.798558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.798558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.238004 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.007 local terms energy: -151.894115 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -541.389319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.913889 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.003 local terms energy: -137.166087 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -509.463939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.463939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.303141 (E_RNA) where: Base-Base interactions energy: -378.886 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.020 local terms energy: -131.397063 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -593.375502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.375502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.547007 (E_RNA) where: Base-Base interactions energy: -438.693 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.001 local terms energy: -154.852620 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -593.777430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.777430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.098752 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.002 local terms energy: -154.876784 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.321 (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: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -591.725882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.725882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.041933 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.002 local terms energy: -161.954466 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -586.746605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.746605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812941 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.003 local terms energy: -158.792726 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -574.488650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.488650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.865492 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.001 local terms energy: -159.180152 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -558.237531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.237531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.427653 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.011 local terms energy: -148.522425 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -555.781463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.781463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.950514 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.002 local terms energy: -143.568810 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -545.331580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.331580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618579 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -151.780 Base-Backbone interact. energy: -0.002 local terms energy: -139.629623 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -521.084770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.084770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.738030 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.005 local terms energy: -124.684982 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -529.301059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.301059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.620316 (E_RNA) where: Base-Base interactions energy: -387.118 where: short stacking energy: -144.624 Base-Backbone interact. energy: -0.144 local terms energy: -142.358620 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -603.571308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.571308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.689674 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.005 local terms energy: -167.883540 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -592.597362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945480 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.713 local terms energy: -157.601148 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -585.424942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.424942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747359 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.657 local terms energy: -158.255397 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -576.893838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.893838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.172014 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -159.988 Base-Backbone interact. energy: 0.477 local terms energy: -159.373909 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -565.496159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.496159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.585538 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.001 local terms energy: -146.247735 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -572.931310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542110 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.003 local terms energy: -157.715073 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -565.788540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.788540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.340927 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.001 local terms energy: -144.694641 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -545.851309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.851309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342831 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.002 local terms energy: -140.065707 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -548.243354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.243354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962322 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.001 local terms energy: -140.665692 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -527.720835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.720835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.961098 (E_RNA) where: Base-Base interactions energy: -384.994 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.003 local terms energy: -145.342787 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -599.330753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.330753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.404319 (E_RNA) where: Base-Base interactions energy: -441.886 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.363 local terms energy: -157.155627 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -595.555254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.555254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.722904 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.000 local terms energy: -169.738872 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -595.925081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992151 (E_RNA) where: Base-Base interactions energy: -434.976 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.002 local terms energy: -161.014299 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -583.941680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.941680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.109515 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.005 local terms energy: -157.812582 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -580.104126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.104126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.317647 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -158.238 Base-Backbone interact. energy: 0.358 local terms energy: -155.426173 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -567.576905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.576905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.908203 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.002 local terms energy: -148.291640 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -558.605603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.605603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176413 (E_RNA) where: Base-Base interactions energy: -404.286 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.001 local terms energy: -154.889290 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -558.621491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.621491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.432717 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -154.758 Base-Backbone interact. energy: -0.012 local terms energy: -151.811086 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -559.134614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.134614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.245157 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.003 local terms energy: -149.983555 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -519.360572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.360572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340899 (E_RNA) where: Base-Base interactions energy: -384.420 where: short stacking energy: -142.322 Base-Backbone interact. energy: 0.402 local terms energy: -138.918877 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -601.473264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.473264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.570082 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.001 local terms energy: -163.166630 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -592.767979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.767979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.912949 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.002 local terms energy: -152.604229 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -588.794596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.794596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035774 (E_RNA) where: Base-Base interactions energy: -432.036 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.002 local terms energy: -156.998314 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -585.214301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.214301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.318668 (E_RNA) where: Base-Base interactions energy: -426.898 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.419797 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -576.373712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.373712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.637140 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.239 local terms energy: -150.030532 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -572.821577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.008626 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.000 local terms energy: -152.535673 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -571.909885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.257772 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.002 local terms energy: -152.380077 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -561.293107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834047 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.290 local terms energy: -154.393645 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -512.246824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.246824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.339298 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.124 local terms energy: -134.608955 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -541.119367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.119367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.897200 (E_RNA) where: Base-Base interactions energy: -397.566 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.001 local terms energy: -144.330701 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -608.150492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.150492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.418902 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.002 local terms energy: -169.341811 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -593.359285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.359285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.740635 (E_RNA) where: Base-Base interactions energy: -433.614 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.003 local terms energy: -160.124284 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -588.591492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735435 (E_RNA) where: Base-Base interactions energy: -434.674 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.002 local terms energy: -154.059956 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -586.077397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.077397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230389 (E_RNA) where: Base-Base interactions energy: -436.916 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.001 local terms energy: -149.313890 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -582.822315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891715 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.281 local terms energy: -146.257574 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -579.023307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.122037 (E_RNA) where: Base-Base interactions energy: -424.999 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.002 local terms energy: -154.120838 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -557.704370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.704370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.915143 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.010 local terms energy: -142.880134 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -531.956803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.956803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.390423 (E_RNA) where: Base-Base interactions energy: -398.689 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.182 local terms energy: -133.519745 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -564.256468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.256468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.384658 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.005 local terms energy: -145.390776 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -552.005205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.005205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.843751 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.022 local terms energy: -152.200618 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -602.568639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.568639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.886587 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.000 local terms energy: -165.872095 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -605.452843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.452843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.586624 (E_RNA) where: Base-Base interactions energy: -435.784 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.001 local terms energy: -169.801196 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -594.757848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.757848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.282853 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.005 local terms energy: -170.970876 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -572.083528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.273323 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -163.415 Base-Backbone interact. energy: -0.002 local terms energy: -141.641958 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -577.166593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.166593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.428423 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.001 local terms energy: -160.995162 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -577.895652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.357035 (E_RNA) where: Base-Base interactions energy: -420.570 where: short stacking energy: -165.615 Base-Backbone interact. energy: -0.001 local terms energy: -157.786051 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -568.527919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599089 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.001 local terms energy: -143.307658 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -551.879621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.879621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.570052 (E_RNA) where: Base-Base interactions energy: -416.628 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.003 local terms energy: -135.938808 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -557.126809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.126809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.419181 (E_RNA) where: Base-Base interactions energy: -414.113 where: short stacking energy: -166.256 Base-Backbone interact. energy: -0.281 local terms energy: -143.025355 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -528.324418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.324418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.624044 (E_RNA) where: Base-Base interactions energy: -398.027 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.420 local terms energy: -130.177542 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -601.376689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.376689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.573857 (E_RNA) where: Base-Base interactions energy: -442.065 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.003 local terms energy: -159.505657 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -596.005034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341422 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.003 local terms energy: -158.916393 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -592.046008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122987 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.001 local terms energy: -160.425711 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -581.571004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011396 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.159 local terms energy: -162.014215 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -570.220391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.220391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.704585 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.001 local terms energy: -150.656418 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -561.743079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.743079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.941620 (E_RNA) where: Base-Base interactions energy: -412.274 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.003 local terms energy: -149.665008 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -560.361612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.834264 (E_RNA) where: Base-Base interactions energy: -417.080 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.000 local terms energy: -143.753810 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -550.472624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.737871 (E_RNA) where: Base-Base interactions energy: -409.091 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.003 local terms energy: -141.643514 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -544.143802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.143802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423705 (E_RNA) where: Base-Base interactions energy: -412.380 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.003 local terms energy: -132.040596 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -526.245342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.245342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.690282 (E_RNA) where: Base-Base interactions energy: -392.993 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.001 local terms energy: -133.696286 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -607.110592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.524502 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.007 local terms energy: -171.257734 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -587.554391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.554391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.623421 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.004 local terms energy: -154.358183 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -588.701834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.701834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.931192 (E_RNA) where: Base-Base interactions energy: -429.225 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.001 local terms energy: -159.705315 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -583.676747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888745 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.003 local terms energy: -161.830350 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -565.206835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.206835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.545648 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.001 local terms energy: -135.777501 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -569.186843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.853721 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.013 local terms energy: -153.639457 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -562.083819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.163118 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.124 local terms energy: -147.606520 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -549.040802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.483780 (E_RNA) where: Base-Base interactions energy: -405.778 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.491 local terms energy: -145.409406 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -535.533471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.533471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841398 (E_RNA) where: Base-Base interactions energy: -405.870 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.007 local terms energy: -129.963812 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -528.749822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.042849 (E_RNA) where: Base-Base interactions energy: -390.825 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.002 local terms energy: -138.519075 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -602.469412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.469412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.792137 (E_RNA) where: Base-Base interactions energy: -434.587 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.002 local terms energy: -168.202849 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -582.317722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605806 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.001 local terms energy: -156.462879 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -591.733163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.733163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.114293 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.005 local terms energy: -161.872013 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -574.245018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861601 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.280 local terms energy: -151.717616 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -576.165728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.165728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.426984 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.042 local terms energy: -147.492137 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -589.003532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.003532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612602 (E_RNA) where: Base-Base interactions energy: -433.126 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.002 local terms energy: -156.484298 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -573.339444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.339444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710329 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.002 local terms energy: -149.665566 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -557.448590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.448590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.896039 (E_RNA) where: Base-Base interactions energy: -403.162 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.279 local terms energy: -154.455081 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -546.560689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.560689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.924133 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.004 local terms energy: -135.274508 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -536.917352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.917352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.395682 (E_RNA) where: Base-Base interactions energy: -404.048 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.005 local terms energy: -133.393540 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -604.456393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.456393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664947 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.044 local terms energy: -169.341067 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -591.677466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.677466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.909430 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.016 local terms energy: -162.984272 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -588.304034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.622662 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.254 local terms energy: -151.001513 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -588.992536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317324 (E_RNA) where: Base-Base interactions energy: -429.220 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.005 local terms energy: -160.092024 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -578.142385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295186 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.002 local terms energy: -150.079547 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -568.768221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.768221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.576882 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.002 local terms energy: -153.404907 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -563.761439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941133 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.001 local terms energy: -150.644961 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -552.067591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.067591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.396848 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.124 local terms energy: -145.892362 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -546.844954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.844954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.138326 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.001 local terms energy: -136.149121 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -545.583421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.583421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.185621 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.003 local terms energy: -136.357084 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -596.708216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.708216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.831207 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.122 local terms energy: -166.215094 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -588.426104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.961029 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.001 local terms energy: -159.224613 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -590.608081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.608081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.856567 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -173.181 Base-Backbone interact. energy: -0.002 local terms energy: -156.514949 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -583.507950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.507950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.685165 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.001 local terms energy: -157.619976 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -573.192342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.504823 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -162.302 Base-Backbone interact. energy: 1.155 local terms energy: -150.216366 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -577.292731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.292731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420400 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.248 local terms energy: -151.471262 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -560.775866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.775866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.120655 (E_RNA) where: Base-Base interactions energy: -418.268 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.001 local terms energy: -142.851757 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -535.138093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.138093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.397258 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -144.464 Base-Backbone interact. energy: -0.002 local terms energy: -140.350161 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -540.218545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.218545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628741 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.005 local terms energy: -143.513540 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -558.341375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.818035 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.001 local terms energy: -148.386914 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -598.573664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.573664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.787742 (E_RNA) where: Base-Base interactions energy: -438.996 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.000 local terms energy: -159.791259 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -588.293895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562693 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.001 local terms energy: -153.258148 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -590.583892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.583892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.922303 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.587 local terms energy: -160.820226 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -586.654732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828190 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.060 local terms energy: -155.202209 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -587.525805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.525805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638261 (E_RNA) where: Base-Base interactions energy: -435.783 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.001 local terms energy: -151.854280 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -575.447142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520179 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.000 local terms energy: -148.247992 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -555.702737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.702737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.428975 (E_RNA) where: Base-Base interactions energy: -414.387 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.002 local terms energy: -142.040139 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -544.422388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.422388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.782728 (E_RNA) where: Base-Base interactions energy: -404.277 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.003 local terms energy: -140.502325 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -554.995464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.995464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.206735 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.003 local terms energy: -144.934718 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -522.338859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.338859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.590330 (E_RNA) where: Base-Base interactions energy: -387.094 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.005 local terms energy: -135.608509 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -594.921430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.921430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957890 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.003 local terms energy: -162.946583 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -606.376124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.376124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.486356 (E_RNA) where: Base-Base interactions energy: -439.742 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.002 local terms energy: -166.742976 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -593.991415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.991415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.199028 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.001 local terms energy: -164.093316 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -589.025437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.477332 (E_RNA) where: Base-Base interactions energy: -426.915 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.000 local terms energy: -162.562078 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -572.599759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.178772 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.004 local terms energy: -153.634562 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -556.257132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.257132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.235099 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.001 local terms energy: -147.487226 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -562.528241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.965170 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.241 local terms energy: -145.956422 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -549.880440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.880440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.235403 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.005 local terms energy: -139.898224 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -538.589128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.589128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.986302 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.001 local terms energy: -135.440579 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -514.431940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.431940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534514 (E_RNA) where: Base-Base interactions energy: -383.489 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.002 local terms energy: -133.043144 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -603.983802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.983802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104677 (E_RNA) where: Base-Base interactions energy: -440.611 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.000 local terms energy: -163.493720 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -587.053221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.053221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.233178 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.001 local terms energy: -147.624037 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -589.844814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.844814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309911 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.001 local terms energy: -155.436783 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -588.524547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.524547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703416 (E_RNA) where: Base-Base interactions energy: -424.486 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.004 local terms energy: -164.213351 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -571.462731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.462731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.684797 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.003 local terms energy: -162.239658 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -561.361037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.361037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.911330 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.001 local terms energy: -159.470177 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -566.496228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.968690 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.001 local terms energy: -144.907743 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -548.824804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.824804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106171 (E_RNA) where: Base-Base interactions energy: -406.356 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.003 local terms energy: -142.746824 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -552.421469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.421469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.287375 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.002 local terms energy: -147.753810 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -529.224228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.224228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.896552 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.010 local terms energy: -121.583238 where: bonds (distance) C4'-P energy: -6.770 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -602.470247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.696402 (E_RNA) where: Base-Base interactions energy: -441.915 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.001 local terms energy: -160.780850 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -598.847973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.847973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.923766 (E_RNA) where: Base-Base interactions energy: -436.702 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.009 local terms energy: -162.212628 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -589.669864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.669864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.095484 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.003 local terms energy: -158.527032 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -585.822949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.822949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.921644 (E_RNA) where: Base-Base interactions energy: -434.204 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.158 local terms energy: -151.559521 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -581.099200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.099200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315279 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.013 local terms energy: -154.083411 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -570.851374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.851374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397726 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.003 local terms energy: -154.278193 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -563.956391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120115 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.000 local terms energy: -150.733358 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -566.608261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.608261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830298 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -163.177 Base-Backbone interact. energy: 0.886 local terms energy: -155.157230 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -543.687785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.954213 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -149.006 Base-Backbone interact. energy: -0.002 local terms energy: -146.267548 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -539.652515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.652515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.075440 (E_RNA) where: Base-Base interactions energy: -405.073 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.160 local terms energy: -134.842764 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -595.545077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.545077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.550065 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.004 local terms energy: -155.447205 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -601.290863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.290863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.491347 (E_RNA) where: Base-Base interactions energy: -444.721 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.158 local terms energy: -156.612429 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -593.196825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.196825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351054 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.001 local terms energy: -160.109669 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -579.144530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.144530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261129 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.003 local terms energy: -160.451855 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -574.998147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.420602 (E_RNA) where: Base-Base interactions energy: -421.980 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.001 local terms energy: -153.440010 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -584.633703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709829 (E_RNA) where: Base-Base interactions energy: -415.854 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.001 local terms energy: -168.854527 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -543.584638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.584638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806950 (E_RNA) where: Base-Base interactions energy: -406.805 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.107 local terms energy: -136.894946 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -566.025916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.278065 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.000 local terms energy: -146.051902 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -565.177781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.177781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.575327 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.001 local terms energy: -143.307706 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -533.446252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.446252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.507109 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.005 local terms energy: -130.595478 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -602.622304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826509 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.000 local terms energy: -167.229857 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -598.095126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.095126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.252371 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.001 local terms energy: -165.204625 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -597.079414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.079414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235784 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -171.062 Base-Backbone interact. energy: -0.002 local terms energy: -159.002352 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -579.636263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.166478 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.001 local terms energy: -156.746658 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -581.352247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.800065 (E_RNA) where: Base-Base interactions energy: -429.935 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.001 local terms energy: -151.863929 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -560.034232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.034232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.301073 (E_RNA) where: Base-Base interactions energy: -403.343 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.123 local terms energy: -157.421224 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -562.386733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.610109 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.000 local terms energy: -153.580542 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -569.601589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.601589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.897348 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.578 local terms energy: -157.440945 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -550.726496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.726496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265019 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.042 local terms energy: -145.219057 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.539 (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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -528.269022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.269022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.752113 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.193 local terms energy: -131.139261 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -603.314909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.314909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.477985 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -169.913 Base-Backbone interact. energy: -0.001 local terms energy: -162.785057 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -591.319678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.636611 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -159.776656 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -588.845636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.066275 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.001 local terms energy: -161.819723 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -582.107600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.107600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.271405 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.631 local terms energy: -157.928800 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -578.935009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.935009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.075684 (E_RNA) where: Base-Base interactions energy: -431.805 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.241 local terms energy: -147.029644 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -560.608523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.330781 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.001 local terms energy: -149.767672 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -554.789395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.789395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.139033 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.001 local terms energy: -144.201327 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -548.480348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.682163 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.006 local terms energy: -142.055825 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -547.122481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.122481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.698481 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.001 local terms energy: -139.824026 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -548.283662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.283662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.634752 (E_RNA) where: Base-Base interactions energy: -408.736 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.125 local terms energy: -139.773370 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -601.840846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.840846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271315 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.001 local terms energy: -162.320183 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -598.823234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.823234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.897036 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.001 local terms energy: -163.346405 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -589.487695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.487695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582652 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.001 local terms energy: -158.689583 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -582.664401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.664401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772851 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.001 local terms energy: -162.881368 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -571.494216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.930829 (E_RNA) where: Base-Base interactions energy: -411.692 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.008 local terms energy: -160.230653 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -564.424232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.424232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.731911 (E_RNA) where: Base-Base interactions energy: -410.713 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.014 local terms energy: -154.005557 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -552.695864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.695864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131677 (E_RNA) where: Base-Base interactions energy: -410.283 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.000 local terms energy: -143.271652 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -550.627356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.627356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.991453 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.486 local terms energy: -142.137603 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -529.082142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.082142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.839679 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.171 local terms energy: -146.188565 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -530.519987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.519987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.975125 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.134 local terms energy: -127.205307 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -599.897707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.127715 (E_RNA) where: Base-Base interactions energy: -441.072 where: short stacking energy: -169.120 Base-Backbone interact. energy: -0.002 local terms energy: -159.054206 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -595.862930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374350 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.001 local terms energy: -160.686170 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -588.343366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.009164 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.004 local terms energy: -159.847888 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -578.788498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.788498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.417376 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.200 local terms energy: -159.683228 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -562.251846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298777 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.297 local terms energy: -145.003050 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -578.074150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.074150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601507 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.002 local terms energy: -165.629889 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -564.512427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.658069 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.002 local terms energy: -148.370709 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -543.490215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.490215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.794445 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.003 local terms energy: -138.930436 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -534.626581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.626581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.897198 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.003 local terms energy: -132.959477 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -531.911994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.911994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.378434 (E_RNA) where: Base-Base interactions energy: -397.610 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.001 local terms energy: -135.109821 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -593.175353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236723 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.001 local terms energy: -152.352284 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -598.710067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.710067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.912138 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.008 local terms energy: -162.317647 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -586.048277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.048277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.385702 (E_RNA) where: Base-Base interactions energy: -426.793 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.002 local terms energy: -159.590734 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -579.809844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.083171 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -159.081 Base-Backbone interact. energy: 1.314 local terms energy: -157.931974 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -584.306112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.306112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608647 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.001 local terms energy: -158.822949 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -559.875968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.079890 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.135 local terms energy: -147.393320 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -561.869538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.122089 (E_RNA) where: Base-Base interactions energy: -420.932 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.002 local terms energy: -141.187970 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -558.805607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.805607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.245309 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.289 local terms energy: -153.602115 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -539.244570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.244570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.504701 (E_RNA) where: Base-Base interactions energy: -402.586 where: short stacking energy: -152.795 Base-Backbone interact. energy: -0.005 local terms energy: -137.845820 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -531.338985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.338985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.825199 (E_RNA) where: Base-Base interactions energy: -389.757 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.024 local terms energy: -142.044677 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -600.561937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.561937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.709850 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.000 local terms energy: -158.960186 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -593.549202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.549202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.765619 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.000 local terms energy: -160.897413 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -587.767927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.767927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.934084 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.001 local terms energy: -161.740204 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -588.366132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439030 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -157.408 Base-Backbone interact. energy: 2.178 local terms energy: -165.712730 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -586.446164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.446164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528045 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.001 local terms energy: -155.254869 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -573.014219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.014219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.393711 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.001 local terms energy: -161.396660 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -572.318481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037199 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.313 local terms energy: -152.142255 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -536.399414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.934456 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.002 local terms energy: -145.336766 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -539.235676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.235676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.728673 (E_RNA) where: Base-Base interactions energy: -409.072 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.000 local terms energy: -130.656399 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -540.801941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.801941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.284001 (E_RNA) where: Base-Base interactions energy: -395.884 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.002 local terms energy: -145.398532 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -598.543403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.543403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631113 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.001 local terms energy: -158.384614 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -590.990564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.990564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402130 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.004 local terms energy: -160.053659 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -589.429429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.429429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.050677 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.003 local terms energy: -156.475918 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -590.318279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.318279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656692 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.001 local terms energy: -166.255313 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -568.094868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.094868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597847 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.005 local terms energy: -150.259425 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -565.914751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.914751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.310370 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.033 local terms energy: -147.746579 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -555.884385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.335168 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.001 local terms energy: -151.877564 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -559.761924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.761924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.299479 (E_RNA) where: Base-Base interactions energy: -419.860 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.002 local terms energy: -140.555060 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -547.010886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.010886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.937430 (E_RNA) where: Base-Base interactions energy: -399.655 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.003 local terms energy: -148.279275 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -533.885600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.885600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.407557 (E_RNA) where: Base-Base interactions energy: -391.216 where: short stacking energy: -145.866 Base-Backbone interact. energy: -0.338 local terms energy: -142.852930 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -602.007782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.257971 (E_RNA) where: Base-Base interactions energy: -441.369 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.001 local terms energy: -160.887749 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -593.854253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.854253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.218610 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.001 local terms energy: -170.670497 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -594.906892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066441 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.158 local terms energy: -156.204475 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -583.113372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.113372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263619 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.002 local terms energy: -156.875296 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -566.542748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831305 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.044 local terms energy: -145.574780 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -573.602294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849942 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.320 local terms energy: -151.625310 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -547.486001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.486001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.354930 (E_RNA) where: Base-Base interactions energy: -406.296 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.017 local terms energy: -142.880081 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -552.464183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.464183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802058 (E_RNA) where: Base-Base interactions energy: -409.593 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.010 local terms energy: -143.199273 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -546.018044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.018044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.005470 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.001 local terms energy: -141.891923 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.987 (S_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: 342 Temperature: 1.350000 Total energy: -542.667571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.667571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.068492 (E_RNA) where: Base-Base interactions energy: -400.809 where: short stacking energy: -151.119 Base-Backbone interact. energy: 0.052 local terms energy: -142.311672 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -601.601396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.601396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.787944 (E_RNA) where: Base-Base interactions energy: -443.536 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.001 local terms energy: -158.251000 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -598.824043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097310 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.010 local terms energy: -161.711235 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -581.273470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.273470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603608 (E_RNA) where: Base-Base interactions energy: -428.309 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.002 local terms energy: -153.292386 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -577.555628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726753 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.632 local terms energy: -147.914583 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -581.712388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.712388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947374 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.004 local terms energy: -162.112568 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -566.493159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.695789 (E_RNA) where: Base-Base interactions energy: -411.773 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.001 local terms energy: -154.921737 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -551.742943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.742943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063607 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.004 local terms energy: -140.666772 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -563.184589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.184589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.559489 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.211 local terms energy: -142.539254 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -551.769075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.182818 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.000 local terms energy: -144.185636 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -531.682070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.682070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.985599 (E_RNA) where: Base-Base interactions energy: -405.280 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.023 local terms energy: -126.681913 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -600.583965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.583965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.895382 (E_RNA) where: Base-Base interactions energy: -435.083 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.001 local terms energy: -165.811088 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -595.512137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.512137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044132 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.000 local terms energy: -165.656760 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -590.466266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.567391 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.164 local terms energy: -164.371299 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -570.724431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.724431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148673 (E_RNA) where: Base-Base interactions energy: -416.819 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.123 local terms energy: -154.206903 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -580.226907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.226907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946591 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.286 local terms energy: -164.823615 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -569.152118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.152118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.229474 (E_RNA) where: Base-Base interactions energy: -420.875 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.000 local terms energy: -148.353780 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -566.354205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.354205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.486853 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.003 local terms energy: -150.232657 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -548.402027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.402027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.892993 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -156.085 Base-Backbone interact. energy: -0.003 local terms energy: -135.006218 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -542.444551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.444551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031778 (E_RNA) where: Base-Base interactions energy: -404.730 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.035 local terms energy: -138.266953 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -540.537889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.537889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.141022 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.157 local terms energy: -128.346821 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -601.200832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.270822 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.001 local terms energy: -161.357342 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -596.107284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.107284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.310701 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.001 local terms energy: -160.200678 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -589.697199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.697199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.146746 (E_RNA) where: Base-Base interactions energy: -430.080 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.002 local terms energy: -160.064881 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -579.627077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.627077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.957710 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.003 local terms energy: -160.219998 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -575.457302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.457302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159177 (E_RNA) where: Base-Base interactions energy: -420.173 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.168 local terms energy: -155.818330 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -568.735957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.735957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875694 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.134 local terms energy: -153.080984 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -555.569512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.569512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.873838 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.037 local terms energy: -147.863015 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -569.230644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.230644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.453576 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.009 local terms energy: -157.511281 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -544.356137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.356137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.481430 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.002 local terms energy: -134.436443 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -541.788765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.788765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.017422 (E_RNA) where: Base-Base interactions energy: -401.640 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.754 local terms energy: -139.622630 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -594.032610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.334842 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.123 local terms energy: -159.162335 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.302 (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: 346 Temperature: 0.950000 Total energy: -596.122377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.122377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.497623 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.001 local terms energy: -160.876221 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -590.570095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.570095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.725525 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.001 local terms energy: -156.751193 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -586.287672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.287672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.692415 (E_RNA) where: Base-Base interactions energy: -417.732 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.000 local terms energy: -168.959934 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -577.038360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.099322 (E_RNA) where: Base-Base interactions energy: -424.553 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.282 local terms energy: -152.264302 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -574.687478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554157 (E_RNA) where: Base-Base interactions energy: -419.759 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.042 local terms energy: -155.753336 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -547.686096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.686096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.398199 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.016 local terms energy: -138.350134 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -553.430459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.430459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.761934 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.014 local terms energy: -144.928888 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -548.434878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.434878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.360517 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -156.266 Base-Backbone interact. energy: -0.006 local terms energy: -137.833717 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -539.025711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.025711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.672642 (E_RNA) where: Base-Base interactions energy: -408.731 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.004 local terms energy: -130.993164 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -602.074177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.074177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424578 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.001 local terms energy: -170.017114 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -595.459927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.571261 (E_RNA) where: Base-Base interactions energy: -436.006 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.001 local terms energy: -159.564811 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -585.736486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.736486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216954 (E_RNA) where: Base-Base interactions energy: -424.021 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.001 local terms energy: -162.194395 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -593.204597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293684 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.001 local terms energy: -157.988097 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -586.838473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.838473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.014108 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.177 local terms energy: -155.005952 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -575.640937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.640937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011113 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.000 local terms energy: -150.203884 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -572.579191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.579191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.060939 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.001 local terms energy: -161.250510 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -552.322170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.322170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.851884 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.003 local terms energy: -143.714063 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -556.398572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.398572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224767 (E_RNA) where: Base-Base interactions energy: -397.970 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.016 local terms energy: -159.238517 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -531.153442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.153442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.314403 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -145.917 Base-Backbone interact. energy: -0.628 local terms energy: -132.548898 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -600.262801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.262801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520720 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.001 local terms energy: -171.812768 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -589.362657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.362657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.763021 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.006 local terms energy: -154.184267 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -585.534030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.534030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819233 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.002 local terms energy: -155.237685 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -580.185385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.185385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406541 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.157 local terms energy: -158.905096 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.221 (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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -588.737157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.422938 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.000 local terms energy: -159.976054 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -566.621709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.621709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831775 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.008 local terms energy: -152.888178 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -570.107603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724068 (E_RNA) where: Base-Base interactions energy: -420.323 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.009 local terms energy: -150.391868 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -538.091243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.091243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.718048 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.006 local terms energy: -144.529252 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -549.132177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.132177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.415470 (E_RNA) where: Base-Base interactions energy: -404.354 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.002 local terms energy: -145.059017 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -524.977287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.977287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.154014 (E_RNA) where: Base-Base interactions energy: -400.245 where: short stacking energy: -152.941 Base-Backbone interact. energy: 1.487 local terms energy: -126.395970 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -45.664 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -609.036127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.036127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.627610 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.002 local terms energy: -170.379353 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -593.575737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.575737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777199 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.003 local terms energy: -166.823339 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -582.660384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.823814 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.122 local terms energy: -158.321887 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -579.251879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404895 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.042 local terms energy: -155.362444 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -584.629869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.629869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.865261 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.003 local terms energy: -151.836992 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -572.663587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.663587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999540 (E_RNA) where: Base-Base interactions energy: -422.238 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.588 local terms energy: -150.174257 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -565.848986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.848986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960789 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.003 local terms energy: -150.157584 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -559.771252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.771252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072773 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.011 local terms energy: -143.225461 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -541.108365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.108365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597605 (E_RNA) where: Base-Base interactions energy: -393.944 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.783 local terms energy: -146.870920 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -505.642089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.642089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.390301 (E_RNA) where: Base-Base interactions energy: -386.094 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.015 local terms energy: -120.280580 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -8.155 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -600.745629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820773 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.002 local terms energy: -171.725639 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -598.663414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.663414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.909947 (E_RNA) where: Base-Base interactions energy: -436.606 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.000 local terms energy: -162.303896 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -582.358483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517072 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.001 local terms energy: -155.462043 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -578.175083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.175083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304295 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.001 local terms energy: -158.479231 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -575.906018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.202277 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.725 local terms energy: -154.249711 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -567.721006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.513105 (E_RNA) where: Base-Base interactions energy: -414.751 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.575 local terms energy: -153.186245 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -571.447572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.447572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.584067 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.003 local terms energy: -154.620682 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.136 (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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -554.355887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.628592 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.212 local terms energy: -152.666809 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -541.076123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.076123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500365 (E_RNA) where: Base-Base interactions energy: -391.449 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.013 local terms energy: -150.039024 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -524.792115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.792115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.131361 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.260 local terms energy: -139.553971 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -602.717532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.717532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.075943 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.174 local terms energy: -164.608059 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -590.234082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.234082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.449975 (E_RNA) where: Base-Base interactions energy: -433.978 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.575 local terms energy: -155.897048 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -586.007723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166277 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.188 local terms energy: -160.432795 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -585.316205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560128 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.008 local terms energy: -157.117163 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -582.890881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.890881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.191894 (E_RNA) where: Base-Base interactions energy: -423.428 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.001 local terms energy: -159.762350 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -569.149380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.149380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810209 (E_RNA) where: Base-Base interactions energy: -417.778 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.578 local terms energy: -151.454692 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -575.039473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.039473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.449951 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.001 local terms energy: -163.975895 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -550.405831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.405831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.732917 (E_RNA) where: Base-Base interactions energy: -398.576 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.012 local terms energy: -152.145228 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -557.462675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.111367 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.001 local terms energy: -143.971228 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -518.630972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.630972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.097506 (E_RNA) where: Base-Base interactions energy: -386.405 where: short stacking energy: -143.846 Base-Backbone interact. energy: -0.164 local terms energy: -132.755352 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -604.391460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.391460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.696347 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.283 local terms energy: -161.647575 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -597.480072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695786 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.001 local terms energy: -166.689304 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -588.738154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.738154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895269 (E_RNA) where: Base-Base interactions energy: -430.974 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.000 local terms energy: -157.920428 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -575.985081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.985081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.487543 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.001 local terms energy: -157.304161 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -579.316805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.316805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.648279 (E_RNA) where: Base-Base interactions energy: -427.436 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.001 local terms energy: -152.210741 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -576.670475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.670475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.287022 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.000 local terms energy: -154.953070 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -555.879509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.879509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304856 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.006 local terms energy: -142.537602 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -557.007839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225842 (E_RNA) where: Base-Base interactions energy: -418.086 where: short stacking energy: -159.998 Base-Backbone interact. energy: -0.004 local terms energy: -139.135745 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -534.993242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.993242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.109356 (E_RNA) where: Base-Base interactions energy: -401.124 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.006 local terms energy: -134.525829 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -536.066292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.066292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.529386 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.050 local terms energy: -138.411368 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -603.060641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.060641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.252021 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.331 local terms energy: -165.468254 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -594.582109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.582109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.725554 (E_RNA) where: Base-Base interactions energy: -427.112 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.005 local terms energy: -167.609002 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -581.975104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.975104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.531064 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.001 local terms energy: -163.271508 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -581.396837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.396837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669249 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.004 local terms energy: -156.264664 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -574.482126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.482126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.730472 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.001 local terms energy: -154.860305 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -576.919195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786403 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.002 local terms energy: -161.006559 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -557.654315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.926493 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.788 local terms energy: -148.991970 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -552.680416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.680416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.021684 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.005 local terms energy: -139.930324 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -554.402306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.402306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.388285 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.282 local terms energy: -154.847599 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -536.291503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.291503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.664167 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.002 local terms energy: -142.806167 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -604.802317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.802317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.191160 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -170.332 Base-Backbone interact. energy: -0.000 local terms energy: -166.665418 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -584.136617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.674528 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.003 local terms energy: -158.718386 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -592.935683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.935683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.030299 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -163.830 Base-Backbone interact. energy: 1.665 local terms energy: -158.819323 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -575.049956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.115929 (E_RNA) where: Base-Base interactions energy: -425.826 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.004 local terms energy: -149.286348 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -575.221382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.221382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.589221 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.257 local terms energy: -163.890328 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -562.985405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.985405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164319 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.001 local terms energy: -145.617465 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -548.032674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.032674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.158561 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.285 local terms energy: -141.609291 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -554.125506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.125506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.111116 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.071 local terms energy: -145.219778 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -537.343821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.343821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.607976 (E_RNA) where: Base-Base interactions energy: -387.035 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.028 local terms energy: -150.544849 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -543.023745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.023745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737043 (E_RNA) where: Base-Base interactions energy: -404.178 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.616 local terms energy: -138.942479 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -608.655363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.655363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.709493 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.000 local terms energy: -163.891634 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -593.784494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.909182 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.000 local terms energy: -170.397772 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -588.700945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.700945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853401 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.158 local terms energy: -153.138136 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -583.867793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.867793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227169 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.002 local terms energy: -159.953327 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -578.022923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.197734 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.000 local terms energy: -153.430541 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -558.014750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.014750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.217025 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.193 local terms energy: -142.272707 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -545.409107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.409107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572893 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -145.717 Base-Backbone interact. energy: -0.274 local terms energy: -147.075207 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -566.598721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164242 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.001 local terms energy: -152.228540 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.566 (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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -538.483607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.483607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.877513 (E_RNA) where: Base-Base interactions energy: -402.510 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.602 local terms energy: -135.765555 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -537.404881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.404881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.264775 (E_RNA) where: Base-Base interactions energy: -406.258 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.002 local terms energy: -132.004626 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -600.422068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.466522 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.010 local terms energy: -163.246924 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -597.878295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.878295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.189075 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.001 local terms energy: -168.500141 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -585.819016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.819016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078711 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.063 local terms energy: -150.482519 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -592.465861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.465861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840238 (E_RNA) where: Base-Base interactions energy: -435.334 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.001 local terms energy: -157.505195 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -578.545679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.545679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563312 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.013 local terms energy: -155.596083 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -571.427560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.427560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.651544 (E_RNA) where: Base-Base interactions energy: -416.217 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.002 local terms energy: -155.432672 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -549.307804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.307804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.830768 (E_RNA) where: Base-Base interactions energy: -409.145 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.312 local terms energy: -140.373030 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -548.023747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.023747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.313281 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -148.760 Base-Backbone interact. energy: 0.641 local terms energy: -147.443957 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -536.222246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.222246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.583001 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.057 local terms energy: -128.561692 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -531.176354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.176354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.692462 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -149.700 Base-Backbone interact. energy: -0.012 local terms energy: -135.761418 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -600.420094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.420094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.663619 (E_RNA) where: Base-Base interactions energy: -436.447 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.009 local terms energy: -164.207392 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -594.127786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.304231 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.005 local terms energy: -159.916853 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -585.824529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.824529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075403 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.001 local terms energy: -156.601496 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -582.102471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.397094 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.005 local terms energy: -156.428765 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -576.663631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.663631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.892742 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.002 local terms energy: -154.664532 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -555.736039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.736039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.012710 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -150.724 Base-Backbone interact. energy: -0.012 local terms energy: -144.402950 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -554.999028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.217096 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.005 local terms energy: -138.760752 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -559.246839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.246839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560586 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.001 local terms energy: -156.280887 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -563.105303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.105303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321069 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.001 local terms energy: -153.803527 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -520.881116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.881116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.659214 (E_RNA) where: Base-Base interactions energy: -376.028 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.042 local terms energy: -145.589497 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -599.393861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.393861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.602577 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.043 local terms energy: -167.897899 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -595.980780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.231218 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.000 local terms energy: -164.842729 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -590.244422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.244422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.334113 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.007 local terms energy: -164.852174 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -589.711929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.711929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.828873 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.000 local terms energy: -167.740403 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -571.827009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.827009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089207 (E_RNA) where: Base-Base interactions energy: -422.603 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.003 local terms energy: -149.483487 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -574.492915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.796235 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.001 local terms energy: -152.017667 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -564.488908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.488908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.720577 (E_RNA) where: Base-Base interactions energy: -417.870 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.002 local terms energy: -146.848877 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -559.146059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.146059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.680495 (E_RNA) where: Base-Base interactions energy: -415.943 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -143.736306 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -537.108879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.108879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.278230 (E_RNA) where: Base-Base interactions energy: -400.386 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.001 local terms energy: -137.814051 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -518.948806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.525454 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -148.310 Base-Backbone interact. energy: -0.221 local terms energy: -132.485962 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -610.802595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.802595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.284403 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.041 local terms energy: -178.346763 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -593.984270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.126183 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.007 local terms energy: -156.227674 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -594.537199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.537199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671772 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.000 local terms energy: -157.743758 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -579.704668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.704668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.882297 (E_RNA) where: Base-Base interactions energy: -427.899 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.001 local terms energy: -151.982299 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -577.345078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654482 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.003 local terms energy: -155.506894 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -568.256401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.256401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.790134 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.156 local terms energy: -157.871606 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -558.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.948600 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.002 local terms energy: -155.067228 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -569.494610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.494610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.897489 (E_RNA) where: Base-Base interactions energy: -418.382 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.575 local terms energy: -150.940327 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -527.628660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.628660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.888181 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.016 local terms energy: -134.068153 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -533.945981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.945981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.401388 (E_RNA) where: Base-Base interactions energy: -392.489 where: short stacking energy: -140.844 Base-Backbone interact. energy: -0.001 local terms energy: -141.911799 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -600.862262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.862262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015799 (E_RNA) where: Base-Base interactions energy: -434.859 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.202 local terms energy: -165.955107 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -596.100470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.100470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238929 (E_RNA) where: Base-Base interactions energy: -430.014 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.049 local terms energy: -166.176083 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -596.975064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.975064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122013 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.000 local terms energy: -159.366147 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.571254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.759905 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.004 local terms energy: -158.654504 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -571.534128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.534128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.909324 (E_RNA) where: Base-Base interactions energy: -417.695 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.001 local terms energy: -154.213344 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -574.928755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.928755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.044586 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.000 local terms energy: -149.466446 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -562.391491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.391491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.945685 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.055 local terms energy: -148.737404 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -551.544022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.544022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.035081 (E_RNA) where: Base-Base interactions energy: -405.243 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.012 local terms energy: -146.780020 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -542.841549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.841549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.088155 (E_RNA) where: Base-Base interactions energy: -402.624 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.015 local terms energy: -140.449826 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -538.148570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.148570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.380767 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.583 local terms energy: -134.979574 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -590.986120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.986120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041248 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.023 local terms energy: -155.408433 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -596.817473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.197993 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.001 local terms energy: -171.806773 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -594.622384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.622384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.747810 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.001 local terms energy: -164.303931 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -580.444632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.444632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734541 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.290 local terms energy: -150.346144 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -592.317749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.317749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.550255 (E_RNA) where: Base-Base interactions energy: -426.458 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.008 local terms energy: -166.083699 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -565.960053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.960053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.592747 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.289 local terms energy: -152.808319 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -563.496949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136833 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.175 local terms energy: -154.225920 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -552.425415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.425415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.481977 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.300 local terms energy: -145.194837 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -536.386417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.386417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.064111 (E_RNA) where: Base-Base interactions energy: -397.761 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.003 local terms energy: -139.300253 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -552.908262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.908262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.655608 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.002 local terms energy: -151.429719 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -604.628112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.628112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.652970 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.000 local terms energy: -174.607605 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -593.032270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.032270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164110 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.003 local terms energy: -156.181521 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -585.692712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.692712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.912592 (E_RNA) where: Base-Base interactions energy: -429.479 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.004 local terms energy: -157.311893 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -581.471379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.471379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628403 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -166.127 Base-Backbone interact. energy: 0.477 local terms energy: -152.263029 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -575.880205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.880205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027094 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -158.322 Base-Backbone interact. energy: -0.000 local terms energy: -154.862056 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -561.443383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.443383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815572 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.002 local terms energy: -144.245073 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -570.586567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.586567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.832086 (E_RNA) where: Base-Base interactions energy: -411.006 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.316 local terms energy: -159.509778 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -536.936114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.936114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.112984 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.001 local terms energy: -136.292201 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -552.514096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.514096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.332153 (E_RNA) where: Base-Base interactions energy: -403.411 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.151 local terms energy: -149.838202 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -543.994193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.994193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.056218 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.001 local terms energy: -141.426231 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -604.124680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.124680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.486719 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.003 local terms energy: -172.172143 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -597.719944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.719944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.892517 (E_RNA) where: Base-Base interactions energy: -444.794 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.005 local terms energy: -153.194157 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.173 (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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -582.737583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.922765 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.000 local terms energy: -165.416338 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -576.715743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.715743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.119773 (E_RNA) where: Base-Base interactions energy: -417.109 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.002 local terms energy: -160.008950 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -572.497573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.497573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.811429 (E_RNA) where: Base-Base interactions energy: -415.051 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.003 local terms energy: -157.758277 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -571.786141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117733 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.003 local terms energy: -152.178070 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -558.272599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.272599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.322366 (E_RNA) where: Base-Base interactions energy: -422.926 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.006 local terms energy: -135.390705 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -548.044532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.044532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.657366 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.005 local terms energy: -139.118633 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -532.426485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.426485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.952404 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.002 local terms energy: -137.308516 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -538.968489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.968489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.274011 (E_RNA) where: Base-Base interactions energy: -413.642 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.008 local terms energy: -125.624593 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -600.696535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.696535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801363 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.241 local terms energy: -158.687694 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -599.097673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.097673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.224310 (E_RNA) where: Base-Base interactions energy: -438.154 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.122 local terms energy: -162.104125 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -587.197923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.197923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256791 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.004 local terms energy: -155.455798 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -575.933063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.933063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.041549 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.001 local terms energy: -144.121154 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -574.256015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.256015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.521311 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.005 local terms energy: -158.730374 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -570.009420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403731 (E_RNA) where: Base-Base interactions energy: -412.185 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.001 local terms energy: -158.477573 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -554.905348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.905348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.542730 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.006 local terms energy: -141.070365 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -528.824178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.824178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.264261 (E_RNA) where: Base-Base interactions energy: -401.119 where: short stacking energy: -152.431 Base-Backbone interact. energy: 1.221 local terms energy: -129.366464 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -542.519643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.519643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.334173 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.041 local terms energy: -142.722560 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -515.274176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.274176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.459642 (E_RNA) where: Base-Base interactions energy: -391.950 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.001 local terms energy: -123.509091 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -605.905432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.905432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.220065 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.002 local terms energy: -161.996175 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -597.716525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.946946 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.042 local terms energy: -163.949494 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -592.334427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557258 (E_RNA) where: Base-Base interactions energy: -427.015 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.001 local terms energy: -166.650868 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -577.769369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.769369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.869582 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.002 local terms energy: -146.659847 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -573.353569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.571728 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.001 local terms energy: -145.128623 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -551.561608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.561608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736228 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.051 local terms energy: -142.326212 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -572.334057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.658257 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.001 local terms energy: -150.853131 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -543.492488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.492488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.014226 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.001 local terms energy: -143.871158 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -550.773912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.773912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.622249 (E_RNA) where: Base-Base interactions energy: -398.694 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.000 local terms energy: -152.933397 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -517.581226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.581226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.428701 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.003 local terms energy: -125.227927 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -597.389034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.389034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.614064 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.003 local terms energy: -162.296723 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -601.515923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.631025 (E_RNA) where: Base-Base interactions energy: -438.150 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.002 local terms energy: -163.478600 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -585.458605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.721270 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.498 local terms energy: -159.267132 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -577.228963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.595972 (E_RNA) where: Base-Base interactions energy: -422.555 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.008 local terms energy: -155.033075 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -550.899971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.899971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.619164 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.001 local terms energy: -133.780396 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -566.055631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.055631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.743182 (E_RNA) where: Base-Base interactions energy: -419.234 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.001 local terms energy: -147.508652 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -552.877525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.877525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320877 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -149.764 Base-Backbone interact. energy: 1.273 local terms energy: -151.005950 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -545.874074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.273375 (E_RNA) where: Base-Base interactions energy: -412.612 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.007 local terms energy: -133.654871 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -539.828380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.828380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.264170 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.073 local terms energy: -141.603060 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -546.544420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.544420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295957 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.001 local terms energy: -146.986974 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -604.951977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.951977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039180 (E_RNA) where: Base-Base interactions energy: -441.484 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.001 local terms energy: -163.554112 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -595.999270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.999270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.327976 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.001 local terms energy: -166.212016 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -586.568891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.568891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.665993 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.001 local terms energy: -159.863692 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -581.482954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.482954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.691534 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.015 local terms energy: -153.774931 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -565.240784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.240784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.697594 (E_RNA) where: Base-Base interactions energy: -409.941 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.018 local terms energy: -155.739107 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -565.999479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.999479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.220117 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.003 local terms energy: -145.361016 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -567.519085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.519085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797150 (E_RNA) where: Base-Base interactions energy: -411.348 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.017 local terms energy: -156.432387 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -539.725629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.725629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.053843 (E_RNA) where: Base-Base interactions energy: -394.869 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.123 local terms energy: -145.061331 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -539.440059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.440059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.483952 (E_RNA) where: Base-Base interactions energy: -394.235 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.170 local terms energy: -146.078464 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -544.878934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.878934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.423733 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.001 local terms energy: -129.100404 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -8.561 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -603.915206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.915206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.112464 (E_RNA) where: Base-Base interactions energy: -431.651 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.004 local terms energy: -172.457645 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -598.741980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.741980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.832405 (E_RNA) where: Base-Base interactions energy: -438.347 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.001 local terms energy: -160.767876 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -576.152669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.152669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296522 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.001 local terms energy: -154.610072 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -585.461719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.461719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.522931 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.042 local terms energy: -161.541796 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -572.760588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.760588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043678 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.306 local terms energy: -148.608208 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -562.794683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.794683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.341422 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.001 local terms energy: -140.650079 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -558.545685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.545685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.031053 (E_RNA) where: Base-Base interactions energy: -410.196 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.177 local terms energy: -148.657804 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -543.562823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.562823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086040 (E_RNA) where: Base-Base interactions energy: -406.154 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.002 local terms energy: -137.930111 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -552.170397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.170397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.894277 (E_RNA) where: Base-Base interactions energy: -407.715 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.002 local terms energy: -145.199990 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -534.452834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.452834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511766 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.247 local terms energy: -125.128025 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 1.059 (S_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: 369 Temperature: 0.900000 Total energy: -595.818876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.818876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029388 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.010 local terms energy: -160.563000 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -595.504608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627826 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.001 local terms energy: -162.657170 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -584.403355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.403355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.774563 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.005 local terms energy: -157.171884 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -579.215352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.215352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297130 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.292 local terms energy: -152.187118 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -570.339018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.339018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817488 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.000 local terms energy: -153.209976 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -564.998898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.998898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.322348 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.005 local terms energy: -147.589961 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -558.177349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.177349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.272000 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.001 local terms energy: -156.625113 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -550.603548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.603548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.295115 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.578 local terms energy: -139.952455 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -548.023901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.023901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508978 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.001 local terms energy: -143.142294 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -539.145776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.145776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.474883 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.004 local terms energy: -140.372244 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -600.909673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.182370 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -172.437 Base-Backbone interact. energy: -0.002 local terms energy: -156.307342 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -593.002622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.002622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.466165 (E_RNA) where: Base-Base interactions energy: -434.004 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.002 local terms energy: -160.389852 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -589.235736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.235736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348104 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.002 local terms energy: -155.008297 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -583.451009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.451009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.658066 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.245 local terms energy: -158.666714 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -570.775018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.775018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.988585 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.001 local terms energy: -150.712761 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -573.331782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.331782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760853 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.001 local terms energy: -152.105108 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -557.708965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.708965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638911 (E_RNA) where: Base-Base interactions energy: -411.880 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.212 local terms energy: -146.546950 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -549.598272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.598272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.961540 (E_RNA) where: Base-Base interactions energy: -407.542 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.003 local terms energy: -142.416089 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -552.752128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.752128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.882007 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.003 local terms energy: -145.186087 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -546.043783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.242620 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.010 local terms energy: -142.743722 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -601.132297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.132297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190078 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.001 local terms energy: -163.586663 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -595.794349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.150196 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.001 local terms energy: -160.481678 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -587.826478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.826478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176791 (E_RNA) where: Base-Base interactions energy: -423.839 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.218 local terms energy: -164.119917 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -579.243843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.243843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.609229 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.001 local terms energy: -156.996400 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -568.170526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.170526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317445 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.008 local terms energy: -149.509242 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -559.247162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.247162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491936 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.002 local terms energy: -144.645331 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -561.240637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.410647 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.005 local terms energy: -144.119303 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -559.373994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.373994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.851193 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.002 local terms energy: -145.914946 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -564.844744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.844744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220553 (E_RNA) where: Base-Base interactions energy: -420.375 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.003 local terms energy: -144.842349 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -535.843750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.843750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.196676 (E_RNA) where: Base-Base interactions energy: -389.224 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.001 local terms energy: -146.971493 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -601.129418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191619 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.001 local terms energy: -171.589950 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -594.945893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.945893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.043490 (E_RNA) where: Base-Base interactions energy: -447.280 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.000 local terms energy: -148.023126 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -588.236077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.236077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373175 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.002 local terms energy: -154.784619 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -579.202478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.202478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.977824 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -159.155873 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -572.917230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.917230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.227992 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.002 local terms energy: -148.306507 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -559.090961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401880 (E_RNA) where: Base-Base interactions energy: -419.339 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.001 local terms energy: -140.062495 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -559.555445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.555445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.849969 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.001 local terms energy: -146.329513 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -561.094941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440587 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.001 local terms energy: -151.498141 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -550.758803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.758803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.116638 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.004 local terms energy: -150.826459 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -529.627331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.627331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.975437 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.418 local terms energy: -134.195750 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -603.050807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.050807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.323459 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.594 local terms energy: -171.390158 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -604.414092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.610692 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.239 local terms energy: -160.941189 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -590.525071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.525071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.930924 (E_RNA) where: Base-Base interactions energy: -427.119 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.000 local terms energy: -163.811444 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -571.145356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.145356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.592704 (E_RNA) where: Base-Base interactions energy: -417.109 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.092 local terms energy: -154.391474 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -576.705494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.705494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.845598 (E_RNA) where: Base-Base interactions energy: -416.557 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.001 local terms energy: -160.288048 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -563.870980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.870980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.152442 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.002 local terms energy: -149.298820 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -551.382914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.382914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.688163 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.007 local terms energy: -140.999889 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -554.953319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.953319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.435201 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.007 local terms energy: -149.070309 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -536.071204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.827639 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.001 local terms energy: -139.144297 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -531.792193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.792193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.538801 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.577 local terms energy: -138.872213 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.111336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.111336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.178491 (E_RNA) where: Base-Base interactions energy: -441.394 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.001 local terms energy: -165.783806 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -596.707683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.707683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.082792 (E_RNA) where: Base-Base interactions energy: -438.512 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.256 local terms energy: -158.314487 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -582.822031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.970055 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.063 local terms energy: -144.896437 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -596.357437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.357437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.689890 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.238 local terms energy: -166.255158 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -563.974716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.974716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.326952 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.001 local terms energy: -149.745051 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -581.890607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.890607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367644 (E_RNA) where: Base-Base interactions energy: -416.336 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.004 local terms energy: -166.028286 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -563.380034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.380034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.604065 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.004 local terms energy: -146.567772 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -546.170288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.170288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.669488 (E_RNA) where: Base-Base interactions energy: -403.162 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.001 local terms energy: -143.505970 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -551.719980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.719980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216510 (E_RNA) where: Base-Base interactions energy: -405.946 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.048 local terms energy: -146.539435 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -524.466242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.466242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.186777 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.012 local terms energy: -135.401446 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -605.213283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.213283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.382125 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.003 local terms energy: -163.812514 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -616.186350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.186350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.448511 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.004 local terms energy: -175.991768 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -583.353610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548957 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.016 local terms energy: -158.766771 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -586.456573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.069578 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.001 local terms energy: -156.984770 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -575.910253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.910253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.276761 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.000 local terms energy: -150.158841 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -559.823436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.823436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237493 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.002 local terms energy: -142.173241 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -559.694253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.694253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.846919 (E_RNA) where: Base-Base interactions energy: -409.850 where: short stacking energy: -154.396 Base-Backbone interact. energy: -0.003 local terms energy: -149.993904 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -556.001290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.001290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286457 (E_RNA) where: Base-Base interactions energy: -407.158 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.004 local terms energy: -149.124373 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -555.897446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.897446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.175854 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.157 local terms energy: -150.081705 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -535.023503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.023503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.344309 (E_RNA) where: Base-Base interactions energy: -395.214 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.006 local terms energy: -140.124335 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -610.053208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.053208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.371303 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.000 local terms energy: -171.231131 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -603.888430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.888430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.339572 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.001 local terms energy: -171.941661 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -592.417867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713256 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.002 local terms energy: -164.707329 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.295 (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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -576.394643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.394643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.605851 (E_RNA) where: Base-Base interactions energy: -414.498 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.006 local terms energy: -162.101632 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -573.305104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793239 (E_RNA) where: Base-Base interactions energy: -418.663 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.002 local terms energy: -155.128533 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -566.180397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.180397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385283 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.014 local terms energy: -139.381025 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -561.236562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.236562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.698525 (E_RNA) where: Base-Base interactions energy: -404.819 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.003 local terms energy: -156.876728 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -549.780609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.780609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.296140 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.290 local terms energy: -144.260417 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -537.059897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.452926 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.174 local terms energy: -138.083948 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -542.284591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.469871 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.016 local terms energy: -129.289919 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -603.082470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.082470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.219631 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.124 local terms energy: -166.401750 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -601.101277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481837 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.047 local terms energy: -172.885084 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -587.599062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.599062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.829149 (E_RNA) where: Base-Base interactions energy: -430.182 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.001 local terms energy: -157.646182 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -579.730484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.730484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.293241 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.280 local terms energy: -155.348723 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -569.169753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.169753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437592 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.004 local terms energy: -148.533017 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -567.479966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.479966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.706115 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.076 local terms energy: -155.591593 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -554.192752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.192752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.881393 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.102 local terms energy: -144.340634 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -551.262561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.262561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577078 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -155.545 Base-Backbone interact. energy: -0.059 local terms energy: -142.113121 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -550.901725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.901725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.569916 (E_RNA) where: Base-Base interactions energy: -397.832 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.013 local terms energy: -154.160669 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -539.257726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818144 (E_RNA) where: Base-Base interactions energy: -405.368 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.026 local terms energy: -137.795668 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -599.996074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.304363 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -166.022 Base-Backbone interact. energy: 1.818 local terms energy: -168.721210 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -52.456 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -599.409445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.409445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.563959 (E_RNA) where: Base-Base interactions energy: -432.707 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.001 local terms energy: -167.289066 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -591.795284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.872400 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.002 local terms energy: -154.916399 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -582.825379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224165 (E_RNA) where: Base-Base interactions energy: -426.072 where: short stacking energy: -165.232 Base-Backbone interact. energy: 1.097 local terms energy: -158.249156 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -581.433323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.433323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.710434 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.125 local terms energy: -153.669728 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -574.418482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.418482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790749 (E_RNA) where: Base-Base interactions energy: -428.213 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.008 local terms energy: -146.570049 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -567.496914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712122 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.318 local terms energy: -154.904131 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -542.604684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.604684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.770870 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.001 local terms energy: -143.549476 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -531.205882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.205882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.584138 (E_RNA) where: Base-Base interactions energy: -394.597 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.002 local terms energy: -136.985052 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -541.926745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.926745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.497905 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.002 local terms energy: -131.764210 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -607.244487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.244487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.590913 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.001 local terms energy: -169.255842 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -594.149595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.149595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.463889 (E_RNA) where: Base-Base interactions energy: -432.637 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.000 local terms energy: -161.826824 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -586.941376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.941376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.280650 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.003 local terms energy: -157.265235 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -574.276412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.276412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368459 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -161.188 Base-Backbone interact. energy: 2.100 local terms energy: -149.149220 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -568.225276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.225276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.362295 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.004 local terms energy: -148.098625 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -565.502418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049551 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.004 local terms energy: -148.043482 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -569.606435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.606435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.220107 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.044 local terms energy: -154.543674 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -550.775986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.121913 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.005 local terms energy: -145.518775 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -567.406315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709899 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.011 local terms energy: -151.832230 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -538.297984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.297984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.873972 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.001 local terms energy: -137.552753 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -596.115059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.213668 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -175.579 Base-Backbone interact. energy: -0.125 local terms energy: -150.595982 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -594.737615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.893704 (E_RNA) where: Base-Base interactions energy: -427.416 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.157 local terms energy: -167.320853 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -583.417249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.417249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.619758 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.040 local terms energy: -151.614291 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -582.416003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.416003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525804 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.001 local terms energy: -148.436583 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -568.192056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.192056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.245937 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.011 local terms energy: -153.262250 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -577.138689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.138689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593682 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -166.167 Base-Backbone interact. energy: -0.001 local terms energy: -153.517388 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -568.276974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.276974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.593152 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.413 local terms energy: -158.683422 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -548.881730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.881730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.062534 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.001 local terms energy: -132.197620 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -559.421525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.421525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961572 (E_RNA) where: Base-Base interactions energy: -412.354 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.044 local terms energy: -147.563644 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -547.071294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.071294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529867 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.001 local terms energy: -143.200798 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -590.295619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.295619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619922 (E_RNA) where: Base-Base interactions energy: -437.306 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.002 local terms energy: -153.312185 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -593.746743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.746743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008158 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.002 local terms energy: -163.166801 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -591.298903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.458122 (E_RNA) where: Base-Base interactions energy: -440.306 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.002 local terms energy: -151.149632 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -599.284328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.284328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552861 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.004 local terms energy: -166.242395 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -573.359091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.359091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450324 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.001 local terms energy: -152.898605 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -569.753128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.753128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.291466 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.002 local terms energy: -149.208673 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -566.153170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.153170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.468331 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.005 local terms energy: -150.922235 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -555.781486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.781486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.347695 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.002 local terms energy: -150.480773 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -542.405062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.405062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297125 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.124 local terms energy: -140.707678 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -529.880293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.880293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.409168 (E_RNA) where: Base-Base interactions energy: -398.306 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.003 local terms energy: -132.195542 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -599.062162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218147 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.299 local terms energy: -159.109683 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -583.725573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.725573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962140 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.002 local terms energy: -159.236773 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -592.660337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.417288 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.446 local terms energy: -159.649796 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -588.152419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.152419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.593230 (E_RNA) where: Base-Base interactions energy: -431.375 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.006 local terms energy: -157.211481 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -581.655530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.655530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.815365 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.002 local terms energy: -152.922461 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -585.550551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.550551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840288 (E_RNA) where: Base-Base interactions energy: -434.839 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.001 local terms energy: -151.000110 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -564.546363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.546363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.646818 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.014 local terms energy: -141.272572 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -557.975372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.975372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.660292 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.016 local terms energy: -147.143582 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -534.884869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.884869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.633423 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.018 local terms energy: -141.295786 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -544.905587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.905587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.330714 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.014 local terms energy: -135.083505 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -605.400212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.400212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.452646 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.000 local terms energy: -168.429499 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -604.594403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.594403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.705629 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -173.495 Base-Backbone interact. energy: -0.001 local terms energy: -164.016925 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -584.305681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.305681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.824919 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.003 local terms energy: -165.138858 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -582.213032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527559 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.001 local terms energy: -154.469418 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -585.979304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.089471 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.005 local terms energy: -158.082815 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -563.854594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.854594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.583776 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.001 local terms energy: -155.943132 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -571.372950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.372950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.667050 (E_RNA) where: Base-Base interactions energy: -413.480 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.240 local terms energy: -157.946939 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -546.335540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.335540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.051140 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.004 local terms energy: -148.114730 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -538.034204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.034204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.191302 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.001 local terms energy: -133.588714 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -528.920179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.920179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.003740 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -138.193 Base-Backbone interact. energy: -0.157 local terms energy: -142.285224 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -607.813261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.813261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.031089 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.000 local terms energy: -169.698086 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -597.797096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.797096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122275 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.009 local terms energy: -167.990382 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -590.587477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.587477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787604 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.006 local terms energy: -163.044424 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -575.231056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.533103 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.001 local terms energy: -160.144927 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -584.602089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.602089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.824451 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.001 local terms energy: -159.925196 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -572.980142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.980142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.184864 (E_RNA) where: Base-Base interactions energy: -415.043 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.001 local terms energy: -158.141508 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -561.790688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.790688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.004461 (E_RNA) where: Base-Base interactions energy: -418.572 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.002 local terms energy: -145.041296 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -554.363816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.363816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.571434 (E_RNA) where: Base-Base interactions energy: -406.445 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.057 local terms energy: -148.068664 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -544.059859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.059859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801443 (E_RNA) where: Base-Base interactions energy: -400.062 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.006 local terms energy: -144.733316 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -534.468442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.468442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.708641 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.002 local terms energy: -129.179011 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -608.660798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.660798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.907803 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.002 local terms energy: -165.931606 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -593.310859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.310859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471064 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.002 local terms energy: -158.270203 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -586.288010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.288010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333920 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.004 local terms energy: -153.434703 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -586.885865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.885865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063552 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.003 local terms energy: -154.747954 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -567.230075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.230075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.507415 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.000 local terms energy: -148.027620 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -573.351007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514900 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.003 local terms energy: -147.102359 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -546.609932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.609932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.923284 (E_RNA) where: Base-Base interactions energy: -412.030 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.005 local terms energy: -135.174039 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -556.564613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.564613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949363 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.042 local terms energy: -142.796036 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -544.532487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.532487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.846082 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.412 local terms energy: -143.850823 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -539.180518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.456629 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.035 local terms energy: -151.704892 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -599.711476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.711476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716089 (E_RNA) where: Base-Base interactions energy: -433.220 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.043 local terms energy: -166.452995 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -598.102913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.102913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144210 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.001 local terms energy: -167.839067 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -581.975584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.975584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.215707 (E_RNA) where: Base-Base interactions energy: -429.012 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.003 local terms energy: -153.200484 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -568.419049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.419049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.052563 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.012 local terms energy: -151.023666 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -570.371486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505703 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.007 local terms energy: -150.451112 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -572.150730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.150730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.697148 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.577 local terms energy: -160.434120 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -560.586428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.586428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.071229 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.099 local terms energy: -147.578168 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -552.921586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.921586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.458714 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.001 local terms energy: -143.587547 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -541.917445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.814461 (E_RNA) where: Base-Base interactions energy: -398.609 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.002 local terms energy: -144.621465 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -538.452828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.452828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.845106 (E_RNA) where: Base-Base interactions energy: -405.617 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.001 local terms energy: -133.226943 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -605.486733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.486733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.598061 (E_RNA) where: Base-Base interactions energy: -440.350 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.001 local terms energy: -166.170600 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -598.435015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.435015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.697151 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -171.568 Base-Backbone interact. energy: -0.004 local terms energy: -160.602259 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -600.619480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.619480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.790942 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.041 local terms energy: -169.189381 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -581.845904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.087132 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.634 local terms energy: -157.282972 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -566.702684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.150951 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.001 local terms energy: -157.034184 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -569.108888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.535511 (E_RNA) where: Base-Base interactions energy: -420.893 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.002 local terms energy: -148.640950 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -559.867904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.867904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.432940 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.006 local terms energy: -151.384638 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -526.969910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.969910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.383918 (E_RNA) where: Base-Base interactions energy: -386.383 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.061 local terms energy: -140.939691 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -538.827608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.827608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.997860 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.007 local terms energy: -140.681570 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.170 (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: 387 Temperature: 1.350000 Total energy: -524.852134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.852134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.498309 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.024 local terms energy: -148.408653 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -603.988777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.988777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.104031 (E_RNA) where: Base-Base interactions energy: -438.490 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.002 local terms energy: -166.016868 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -594.948118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.948118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.195658 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.001 local terms energy: -169.345331 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -593.387623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.622656 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.159 local terms energy: -160.412266 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -582.028383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.028383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494088 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.589 local terms energy: -155.394028 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -588.433614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.433614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.026929 (E_RNA) where: Base-Base interactions energy: -429.837 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.001 local terms energy: -159.188458 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -561.464938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.464938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834184 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.002 local terms energy: -144.019365 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -564.615889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.615889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.970296 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.049 local terms energy: -144.805928 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -538.964314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.964314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.232960 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.044 local terms energy: -139.326977 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -540.705325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.705325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.199413 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.003 local terms energy: -135.662732 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -533.401382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.401382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.712923 (E_RNA) where: Base-Base interactions energy: -398.915 where: short stacking energy: -155.283 Base-Backbone interact. energy: 0.138 local terms energy: -134.935798 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -603.019029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.114353 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.001 local terms energy: -165.483520 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -592.052487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.605358 (E_RNA) where: Base-Base interactions energy: -429.352 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.001 local terms energy: -163.252619 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -587.347940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760282 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.003 local terms energy: -157.839195 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -583.487444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.487444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.755579 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.004 local terms energy: -154.857694 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -573.375647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.375647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516416 (E_RNA) where: Base-Base interactions energy: -424.574 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.006 local terms energy: -148.935814 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -566.287554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.287554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.749020 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.002 local terms energy: -147.262395 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -557.724375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.724375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.027567 (E_RNA) where: Base-Base interactions energy: -406.897 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.002 local terms energy: -151.221138 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -558.091819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.091819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505533 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.015 local terms energy: -152.285311 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -537.886435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.886435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.380864 (E_RNA) where: Base-Base interactions energy: -398.459 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.048 local terms energy: -139.873533 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -537.878360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.878360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.699248 (E_RNA) where: Base-Base interactions energy: -401.363 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.045 local terms energy: -138.194789 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -601.636498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736076 (E_RNA) where: Base-Base interactions energy: -443.420 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.001 local terms energy: -158.314949 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -593.356466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.552958 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.001 local terms energy: -158.615975 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -581.356765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.356765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.594456 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.003 local terms energy: -155.454966 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -584.347696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.347696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.458040 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.239 local terms energy: -145.202037 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -574.431402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.431402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.730323 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.005 local terms energy: -156.336646 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -562.935357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.935357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379621 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.005 local terms energy: -143.359015 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -560.628216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.628216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491154 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.001 local terms energy: -155.266773 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -557.863703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.863703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.227466 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.001 local terms energy: -149.568220 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -534.230336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.230336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.459968 (E_RNA) where: Base-Base interactions energy: -401.930 where: short stacking energy: -154.504 Base-Backbone interact. energy: 0.365 local terms energy: -132.895446 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -538.002473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.002473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.231488 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -148.055 Base-Backbone interact. energy: -0.001 local terms energy: -141.437254 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -601.845465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.845465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898213 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.002 local terms energy: -161.515081 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -587.255605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.255605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770172 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.080 local terms energy: -154.706379 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -584.969174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.969174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.247156 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.001 local terms energy: -156.406321 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -581.884921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.884921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114305 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.004 local terms energy: -156.424134 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -574.794025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.008310 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.001 local terms energy: -152.790188 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -574.133382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.133382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.566742 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.001 local terms energy: -153.726883 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -563.097461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.097461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.953988 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.005 local terms energy: -149.192155 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -566.014061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223220 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.001 local terms energy: -160.233474 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -544.097250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.097250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.268552 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.001 local terms energy: -144.129933 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -541.477436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.477436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.699224 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.005 local terms energy: -129.060111 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -608.983304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.983304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.601167 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.002 local terms energy: -172.777477 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -601.134581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.134581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.528842 (E_RNA) where: Base-Base interactions energy: -439.547 where: short stacking energy: -172.624 Base-Backbone interact. energy: -0.000 local terms energy: -161.981958 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -586.613702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.613702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.875209 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.008 local terms energy: -156.091801 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -586.615128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.615128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.725229 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.005 local terms energy: -154.631573 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -573.283045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.283045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.854307 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.008 local terms energy: -165.417499 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -574.058018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.058018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.190670 (E_RNA) where: Base-Base interactions energy: -417.636 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.006 local terms energy: -156.549404 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -558.597806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.597806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951724 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.289 local terms energy: -141.656269 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -558.514998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.514998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.404757 (E_RNA) where: Base-Base interactions energy: -405.905 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.585 local terms energy: -154.674867 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -541.256484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.256484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.934057 (E_RNA) where: Base-Base interactions energy: -398.124 where: short stacking energy: -148.945 Base-Backbone interact. energy: -0.001 local terms energy: -143.809116 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -542.700343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.700343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.431311 (E_RNA) where: Base-Base interactions energy: -397.493 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.035 local terms energy: -146.668802 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -604.337553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.337553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.530748 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -168.565366 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -596.144405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.144405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.388180 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.001 local terms energy: -164.116368 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -582.774046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.774046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.080007 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.281 local terms energy: -158.381134 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -584.037059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.037059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227291 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.002 local terms energy: -151.425701 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -585.538090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.538090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872867 (E_RNA) where: Base-Base interactions energy: -433.728 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.002 local terms energy: -152.143326 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -555.165309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.165309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.415360 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.006 local terms energy: -144.466081 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -569.812760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.812760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.185686 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.002 local terms energy: -151.254838 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -556.892825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.892825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.190861 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.000 local terms energy: -148.600698 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -544.570444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.570444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.790392 (E_RNA) where: Base-Base interactions energy: -404.608 where: short stacking energy: -153.373 Base-Backbone interact. energy: 1.619 local terms energy: -145.063881 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -526.471126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.471126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.383477 (E_RNA) where: Base-Base interactions energy: -391.764 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.008 local terms energy: -136.272664 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -598.385544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.481994 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.000 local terms energy: -161.417358 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -590.353242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.353242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.541561 (E_RNA) where: Base-Base interactions energy: -431.322 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.157 local terms energy: -159.062660 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -587.193247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.193247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.316007 (E_RNA) where: Base-Base interactions energy: -430.089 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.000 local terms energy: -157.226149 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -582.785903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.785903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056060 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.001 local terms energy: -156.713201 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -570.908137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.908137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459660 (E_RNA) where: Base-Base interactions energy: -416.115 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.002 local terms energy: -155.485079 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -566.507675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.507675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.731492 (E_RNA) where: Base-Base interactions energy: -421.435 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.014 local terms energy: -145.282602 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -558.962574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.962574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.415226 (E_RNA) where: Base-Base interactions energy: -406.348 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.001 local terms energy: -153.066061 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -552.373933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.373933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.579776 (E_RNA) where: Base-Base interactions energy: -410.577 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.293 local terms energy: -141.709659 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -538.011660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.011660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.561139 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -153.253 Base-Backbone interact. energy: -0.020 local terms energy: -143.737862 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -536.950034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.950034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.322863 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.002 local terms energy: -130.861988 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -608.185951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.185951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.346047 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.009 local terms energy: -167.441996 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -603.962521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.962521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.052584 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -165.230 Base-Backbone interact. energy: -0.003 local terms energy: -173.109940 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -588.874133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.290336 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.579 local terms energy: -165.922965 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -595.639070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.639070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934179 (E_RNA) where: Base-Base interactions energy: -437.010 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.001 local terms energy: -158.923741 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -574.556647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.228867 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.001 local terms energy: -153.415352 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -576.078453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.327218 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.001 local terms energy: -151.802528 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -571.585836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710208 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.012 local terms energy: -150.401936 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -558.815518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.815518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.306855 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.281 local terms energy: -146.403038 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -537.349202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.349202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.551347 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -158.106 Base-Backbone interact. energy: 0.329 local terms energy: -128.367263 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -529.336863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.336863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.961935 (E_RNA) where: Base-Base interactions energy: -388.307 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.618 local terms energy: -141.036462 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -609.869672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.869672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.374480 (E_RNA) where: Base-Base interactions energy: -435.984 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.319 local terms energy: -174.071269 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -597.304447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.543382 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.575 local terms energy: -163.639629 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -592.352272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.352272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.887159 (E_RNA) where: Base-Base interactions energy: -430.516 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.002 local terms energy: -162.369352 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -589.800397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.127721 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.001 local terms energy: -155.744499 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -571.392678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.392678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598498 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.590 local terms energy: -148.679387 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -575.352553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.352553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.535388 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.036 local terms energy: -161.258214 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -559.405435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.405435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.549779 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.244 local terms energy: -140.791862 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -560.761622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.761622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274435 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.238 local terms energy: -150.991293 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -542.363039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.363039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.889814 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.005 local terms energy: -147.370763 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -536.922702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.922702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.369101 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.127 local terms energy: -138.315883 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -598.831901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917391 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -174.625 Base-Backbone interact. energy: -0.004 local terms energy: -159.465709 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -596.773677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.898007 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -168.278 Base-Backbone interact. energy: -0.000 local terms energy: -161.585097 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -587.167846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.167846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.464482 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.001 local terms energy: -154.080471 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -585.849169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.849169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.256160 (E_RNA) where: Base-Base interactions energy: -422.732 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.000 local terms energy: -163.523915 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -582.063293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275618 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.002 local terms energy: -159.379366 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -570.591653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.591653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.839248 (E_RNA) where: Base-Base interactions energy: -420.557 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.043 local terms energy: -150.239789 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -560.222610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.222610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372054 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.016 local terms energy: -144.744901 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -557.463106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.463106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.563594 (E_RNA) where: Base-Base interactions energy: -413.363 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.001 local terms energy: -144.199613 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -558.149110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.149110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.364747 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.002 local terms energy: -142.424254 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -510.170427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.170427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.656436 (E_RNA) where: Base-Base interactions energy: -371.792 where: short stacking energy: -129.188 Base-Backbone interact. energy: -0.148 local terms energy: -138.716873 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -608.357041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.357041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.387367 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.042 local terms energy: -171.369285 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -596.739196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.739196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.959033 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.002 local terms energy: -169.578136 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -582.771288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.771288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.899095 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.001 local terms energy: -158.490128 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -586.930705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.930705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171248 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.002 local terms energy: -167.321556 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -582.804374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.804374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.824035 (E_RNA) where: Base-Base interactions energy: -424.929 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.124 local terms energy: -157.771688 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -563.804600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.804600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.015978 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.584 local terms energy: -153.993731 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -556.469616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.469616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.708219 (E_RNA) where: Base-Base interactions energy: -408.494 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.001 local terms energy: -148.212828 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -551.178142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.178142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.439566 (E_RNA) where: Base-Base interactions energy: -408.998 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.292 local terms energy: -142.149556 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -535.186067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.186067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.030843 (E_RNA) where: Base-Base interactions energy: -391.714 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.315 local terms energy: -144.002394 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -521.695112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.695112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.155366 (E_RNA) where: Base-Base interactions energy: -382.193 where: short stacking energy: -136.398 Base-Backbone interact. energy: -0.205 local terms energy: -139.756692 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -605.036697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244430 (E_RNA) where: Base-Base interactions energy: -439.967 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.612 local terms energy: -164.665271 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -592.570882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.570882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826510 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.198 local terms energy: -159.783816 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -591.694932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.694932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.728919 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.001 local terms energy: -160.634733 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -575.845975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.173079 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.001 local terms energy: -147.964253 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -579.987756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.987756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500748 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.000 local terms energy: -160.673317 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -569.782501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.782501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043631 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -156.630 Base-Backbone interact. energy: 0.258 local terms energy: -150.178857 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -557.865288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.865288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.186104 (E_RNA) where: Base-Base interactions energy: -408.820 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.041 local terms energy: -149.324222 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -557.130834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.625605 (E_RNA) where: Base-Base interactions energy: -404.436 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.017 local terms energy: -153.173014 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -535.222301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.408581 (E_RNA) where: Base-Base interactions energy: -398.453 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.002 local terms energy: -136.953074 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -523.181596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.181596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.655265 (E_RNA) where: Base-Base interactions energy: -389.122 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.013 local terms energy: -134.520701 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -600.555466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.555466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.672516 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -174.181 Base-Backbone interact. energy: -0.000 local terms energy: -162.048244 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -592.960557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.960557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.102354 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.001 local terms energy: -167.131607 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -587.976831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.976831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345899 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.041 local terms energy: -159.685297 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -592.488292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.320031 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.000 local terms energy: -161.291765 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -588.567284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.567284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.927405 (E_RNA) where: Base-Base interactions energy: -424.644 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.001 local terms energy: -164.282934 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -571.795789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.795789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.942818 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.005 local terms energy: -155.125108 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -559.846710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.846710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267611 (E_RNA) where: Base-Base interactions energy: -419.365 where: short stacking energy: -158.655 Base-Backbone interact. energy: 2.169 local terms energy: -143.071545 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -548.176702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.176702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.623005 (E_RNA) where: Base-Base interactions energy: -413.215 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.008 local terms energy: -135.399959 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -538.376457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.376457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.281214 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.008 local terms energy: -144.475104 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -528.638870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.638870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.052757 (E_RNA) where: Base-Base interactions energy: -397.722 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.441 local terms energy: -130.889544 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -605.792630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.792630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.073480 (E_RNA) where: Base-Base interactions energy: -441.783 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.001 local terms energy: -164.289504 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -593.058748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277646 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -166.583 Base-Backbone interact. energy: -0.239 local terms energy: -163.493204 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -590.443865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.461066 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.041 local terms energy: -159.802107 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -584.832720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083852 (E_RNA) where: Base-Base interactions energy: -427.946 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.001 local terms energy: -157.137109 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -581.646645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.082839 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.001 local terms energy: -160.909343 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -570.470852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.470852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.577951 (E_RNA) where: Base-Base interactions energy: -419.795 where: short stacking energy: -157.465 Base-Backbone interact. energy: 0.548 local terms energy: -151.330967 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -574.553057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913101 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.001 local terms energy: -154.255509 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -555.424065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.424065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.688741 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.296 local terms energy: -155.408427 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -545.732949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.732949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.109353 (E_RNA) where: Base-Base interactions energy: -407.854 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.009 local terms energy: -139.368257 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -534.827245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.827245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.209440 (E_RNA) where: Base-Base interactions energy: -391.542 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.012 local terms energy: -145.599696 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -601.135288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.135288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.298903 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.001 local terms energy: -164.044502 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -595.848878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.848878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131859 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.000 local terms energy: -169.801504 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -591.433409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.433409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.722668 (E_RNA) where: Base-Base interactions energy: -426.504 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.413 local terms energy: -164.805968 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -583.601985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.646253 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.009 local terms energy: -154.705500 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -574.974985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.974985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426790 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.002 local terms energy: -163.149189 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -574.958499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.958499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.207558 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.006 local terms energy: -149.061529 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -562.589525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.589525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.784358 (E_RNA) where: Base-Base interactions energy: -411.514 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.004 local terms energy: -151.266379 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -565.123368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.123368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.740745 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.089 local terms energy: -148.814109 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -550.703576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.703576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.957579 (E_RNA) where: Base-Base interactions energy: -401.691 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.314 local terms energy: -148.952706 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -522.764038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.764038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.993824 (E_RNA) where: Base-Base interactions energy: -393.648 where: short stacking energy: -150.089 Base-Backbone interact. energy: 1.340 local terms energy: -130.685696 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -594.875408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.002121 (E_RNA) where: Base-Base interactions energy: -443.104 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.003 local terms energy: -151.895171 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -602.049299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.049299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311466 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.004 local terms energy: -168.064367 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -592.046197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228513 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.006 local terms energy: -158.211529 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -583.209880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.209880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.456945 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.000 local terms energy: -159.813652 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -580.016943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139139 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.012 local terms energy: -159.542320 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -577.318738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.318738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.697317 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.013 local terms energy: -154.514494 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -560.076199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.926906 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -158.134 Base-Backbone interact. energy: 0.157 local terms energy: -140.754000 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -560.589784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051621 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.001 local terms energy: -147.111984 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -542.559702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.559702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199213 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.001 local terms energy: -139.467146 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -526.900837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.900837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.184692 (E_RNA) where: Base-Base interactions energy: -405.190 where: short stacking energy: -150.466 Base-Backbone interact. energy: -0.038 local terms energy: -125.137634 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -602.565256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.565256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.669670 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.003 local terms energy: -168.716727 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -587.444606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.444606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494820 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.002 local terms energy: -162.459128 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.502403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786447 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.001 local terms energy: -157.422612 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -588.936131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.936131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.221385 (E_RNA) where: Base-Base interactions energy: -430.875 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.004 local terms energy: -158.341775 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -575.392625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.455425 (E_RNA) where: Base-Base interactions energy: -427.103 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.002 local terms energy: -148.350661 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -573.339706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.339706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.565791 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.575 local terms energy: -159.983267 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -562.531747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.834995 (E_RNA) where: Base-Base interactions energy: -410.803 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.027 local terms energy: -152.203013 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -552.700345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.700345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.043458 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.002 local terms energy: -128.174291 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -531.068269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.068269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.645397 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.042 local terms energy: -141.328896 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -527.538943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.538943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.633697 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -147.189 Base-Backbone interact. energy: -0.001 local terms energy: -134.112659 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -603.302709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.302709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.638791 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.001 local terms energy: -175.050915 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -599.873868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.873868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.007866 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.002 local terms energy: -164.627058 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -584.451864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702293 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.001 local terms energy: -159.144352 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -593.907715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.907715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.122705 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.001 local terms energy: -162.645607 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -571.214435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.336246 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.001 local terms energy: -147.628183 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -577.324338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646123 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.042 local terms energy: -162.307278 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -578.946872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.946872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220108 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.001 local terms energy: -152.239881 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -533.169393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.169393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.556497 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.017 local terms energy: -121.447458 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -546.969370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543898 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.003 local terms energy: -136.670196 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -541.161129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.161129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.416801 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.001 local terms energy: -149.005448 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -608.207528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.207528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333812 (E_RNA) where: Base-Base interactions energy: -443.877 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.001 local terms energy: -164.455857 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -604.969562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.969562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.318879 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.002 local terms energy: -168.839077 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -594.434278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.520838 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -167.737 Base-Backbone interact. energy: 1.866 local terms energy: -164.043020 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -579.833253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117327 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -151.860578 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -580.381404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.381404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776551 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.000 local terms energy: -155.998763 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -571.686890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.686890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100467 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.020 local terms energy: -157.236076 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -551.274676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.274676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.502814 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.001 local terms energy: -138.409152 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -562.587575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.587575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.353622 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.246 local terms energy: -143.203672 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -553.270936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.270936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.678201 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.006 local terms energy: -153.722892 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -540.194435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.194435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.484395 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.001 local terms energy: -148.682609 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -610.011099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.011099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.171185 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.002 local terms energy: -167.002090 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -604.989933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.989933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.336518 (E_RNA) where: Base-Base interactions energy: -436.845 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.166 local terms energy: -168.326239 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -589.340435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.340435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464918 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.001 local terms energy: -166.281644 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -588.240365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355554 (E_RNA) where: Base-Base interactions energy: -430.389 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.157 local terms energy: -157.810146 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -571.288071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298899 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.002 local terms energy: -158.563860 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -567.504616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.504616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550061 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.011 local terms energy: -149.537728 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -561.542235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.542235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.926141 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.010 local terms energy: -152.094208 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -551.251744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.251744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.651636 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.002 local terms energy: -149.414473 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -548.604108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.604108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.001562 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.009 local terms energy: -154.865719 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -547.929750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.929750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.212574 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.002 local terms energy: -142.478321 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -610.124117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.124117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.124117 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.001 local terms energy: -169.520242 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -595.866086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.866086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995260 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.286 local terms energy: -160.471348 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -589.420401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.420401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.805696 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -165.741 Base-Backbone interact. energy: 0.163 local terms energy: -160.477851 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -575.875174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.539294 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -159.422 Base-Backbone interact. energy: 0.226 local terms energy: -165.292865 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -571.669277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.669277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875113 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.577 local terms energy: -153.779285 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -559.278096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.278096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793728 (E_RNA) where: Base-Base interactions energy: -413.475 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.001 local terms energy: -147.196676 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -566.171863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.171863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.499383 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.001 local terms energy: -147.765117 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -555.165412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.165412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.674214 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.005 local terms energy: -142.642719 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -558.828689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.828689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182605 (E_RNA) where: Base-Base interactions energy: -419.208 where: short stacking energy: -160.200 Base-Backbone interact. energy: 0.181 local terms energy: -140.548328 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -547.665684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.665684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.057227 (E_RNA) where: Base-Base interactions energy: -406.601 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.002 local terms energy: -141.453929 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -605.489411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.489411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.671597 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.001 local terms energy: -169.307229 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -596.194143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.194143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.303520 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.615 local terms energy: -159.286508 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -593.458261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.458261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693884 (E_RNA) where: Base-Base interactions energy: -431.979 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.046 local terms energy: -161.669586 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -573.377814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.377814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.555117 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.008 local terms energy: -147.281965 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -574.245584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.692718 (E_RNA) where: Base-Base interactions energy: -420.588 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.014 local terms energy: -154.091623 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -552.628060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.628060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816845 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -157.310 Base-Backbone interact. energy: 1.061 local terms energy: -136.924520 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -557.441897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.441897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.823565 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.001 local terms energy: -154.532124 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -548.276662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.958860 (E_RNA) where: Base-Base interactions energy: -396.197 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.001 local terms energy: -152.760643 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -555.778984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.778984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.180902 (E_RNA) where: Base-Base interactions energy: -398.138 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.009 local terms energy: -159.519537 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -543.231530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.231530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881467 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.001 local terms energy: -139.655727 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -596.917832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.917832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.111965 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.294 local terms energy: -166.760905 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -599.762583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.762583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384585 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.004 local terms energy: -175.203115 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -591.805299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955822 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.239 local terms energy: -161.593342 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -588.199129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.199129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.541500 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.001 local terms energy: -161.722025 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -568.279658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.440653 (E_RNA) where: Base-Base interactions energy: -411.832 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.007 local terms energy: -156.601348 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -576.126688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.126688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.282458 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.004 local terms energy: -158.238448 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -549.474800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.474800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160003 (E_RNA) where: Base-Base interactions energy: -406.128 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.085 local terms energy: -143.947223 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -553.472631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.472631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.676576 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.001 local terms energy: -148.554518 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -564.012528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.012528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110751 (E_RNA) where: Base-Base interactions energy: -413.168 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.005 local terms energy: -150.938326 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -527.905682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.905682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.474105 (E_RNA) where: Base-Base interactions energy: -403.124 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.004 local terms energy: -125.345325 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -602.041837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.041837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274643 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.004 local terms energy: -167.737509 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -606.515977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.688906 (E_RNA) where: Base-Base interactions energy: -437.707 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.001 local terms energy: -168.980498 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -589.400597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.400597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.044650 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.001 local terms energy: -169.904619 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -586.285371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.285371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315198 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.001 local terms energy: -155.675338 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -577.248327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.248327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400728 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.014 local terms energy: -155.709994 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -574.382633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.726965 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.410 local terms energy: -155.343867 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -555.350959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.350959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.665692 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.001 local terms energy: -152.136550 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -562.678616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.678616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.120228 (E_RNA) where: Base-Base interactions energy: -411.386 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.080 local terms energy: -151.697216 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -544.799557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.799557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.341662 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.003 local terms energy: -135.188360 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -539.559997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.559997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.057312 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.010 local terms energy: -131.002429 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -606.106749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.106749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424018 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.001 local terms energy: -168.908461 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -599.437248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603991 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.003 local terms energy: -167.392195 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -588.769129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.769129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904070 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.183 local terms energy: -159.552976 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -578.263881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.263881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.604102 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.214 local terms energy: -156.821799 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -577.300513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523892 (E_RNA) where: Base-Base interactions energy: -426.372 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.006 local terms energy: -152.407917 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -562.298185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.396933 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.018 local terms energy: -145.608493 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -563.737290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.737290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.143575 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.204 local terms energy: -149.734966 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -563.314294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910489 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.012 local terms energy: -146.723372 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -552.844464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.270664 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.001 local terms energy: -144.615136 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -536.747367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.747367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.066043 (E_RNA) where: Base-Base interactions energy: -405.896 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.002 local terms energy: -131.168205 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -601.434964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.434964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.921076 (E_RNA) where: Base-Base interactions energy: -441.748 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.001 local terms energy: -160.171897 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -593.311949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.311949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735019 (E_RNA) where: Base-Base interactions energy: -428.848 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.001 local terms energy: -164.886304 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -591.796593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.842047 (E_RNA) where: Base-Base interactions energy: -427.229 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.001 local terms energy: -164.739592 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -578.738512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.738512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.179375 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.216 local terms energy: -159.423084 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -574.894663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.282019 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.240 local terms energy: -154.030553 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -574.173750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.173750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.972101 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.001 local terms energy: -156.516617 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -556.444692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.444692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.648844 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -154.507 Base-Backbone interact. energy: 0.913 local terms energy: -142.880998 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -546.183241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.183241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.612260 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.002 local terms energy: -146.892599 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -537.182735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.182735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.616406 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.011 local terms energy: -134.033140 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -550.150555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.150555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.651787 (E_RNA) where: Base-Base interactions energy: -407.775 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.004 local terms energy: -142.873508 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -607.900395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.900395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087493 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.279 local terms energy: -167.880480 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -593.350099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.585326 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.001 local terms energy: -162.786793 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -593.468631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.468631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.610630 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.046 local terms energy: -162.187285 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -577.939057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.939057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.543529 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.008 local terms energy: -151.879132 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -581.370905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.613620 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.007 local terms energy: -159.516726 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -564.404728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.404728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661968 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -165.772 Base-Backbone interact. energy: -0.288 local terms energy: -142.229747 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -561.094164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471289 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.001 local terms energy: -146.937264 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -555.106832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.106832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.193578 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.001 local terms energy: -142.281912 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -569.019358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297387 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.001 local terms energy: -146.788756 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -528.034171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.034171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.744809 (E_RNA) where: Base-Base interactions energy: -395.571 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.003 local terms energy: -133.171384 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -605.000216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.000216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.200428 (E_RNA) where: Base-Base interactions energy: -439.036 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.019 local terms energy: -166.145244 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -600.470426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.470426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639504 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.003 local terms energy: -167.797730 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -581.511177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.511177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.850788 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.002 local terms energy: -161.827089 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -592.229595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.369431 (E_RNA) where: Base-Base interactions energy: -429.441 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.417 local terms energy: -162.512065 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -570.326606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817812 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.000 local terms energy: -150.290331 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -566.312454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.312454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955217 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.025 local terms energy: -153.100437 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.643 (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: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -560.588143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.588143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.061919 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.000 local terms energy: -152.576547 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -555.912248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.912248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.512117 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.211 local terms energy: -142.235219 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -553.373773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.806907 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.074 local terms energy: -144.050952 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -542.857243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.857243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.460666 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.032 local terms energy: -138.196923 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -603.655978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.655978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.911858 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.043 local terms energy: -169.323369 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -604.278241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.278241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.537611 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.122 local terms energy: -165.747828 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -586.531556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.531556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.783473 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.009 local terms energy: -158.863110 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -581.166179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218049 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -162.086 Base-Backbone interact. energy: 1.486 local terms energy: -150.312561 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -566.735740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056651 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.001 local terms energy: -141.485090 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -561.238854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.238854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.372056 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.006 local terms energy: -146.199840 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -564.584065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.584065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.862507 (E_RNA) where: Base-Base interactions energy: -416.310 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.002 local terms energy: -148.550419 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -551.910768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064917 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.004 local terms energy: -137.796790 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -550.242550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.242550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855832 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.005 local terms energy: -144.273052 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -543.023022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.023022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.695314 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.006 local terms energy: -129.218160 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -605.509745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.509745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.874655 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.001 local terms energy: -177.423977 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -589.896523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203674 (E_RNA) where: Base-Base interactions energy: -425.378 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.246 local terms energy: -164.579363 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -599.609488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.609488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.764316 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -172.802 Base-Backbone interact. energy: -0.001 local terms energy: -162.796401 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -577.475602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.475602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.883219 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.006 local terms energy: -156.211633 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.408 (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: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -565.300002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.300002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.696554 (E_RNA) where: Base-Base interactions energy: -416.433 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.010 local terms energy: -149.460122 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -557.209869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.529427 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -154.831 Base-Backbone interact. energy: 1.058 local terms energy: -146.599691 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -551.502925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.502925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.797798 (E_RNA) where: Base-Base interactions energy: -417.635 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.015 local terms energy: -134.147088 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -564.273915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.273915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527396 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.004 local terms energy: -157.050786 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -541.518507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.518507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.611428 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.131 local terms energy: -133.653274 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -540.595071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.595071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.014929 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.001 local terms energy: -145.078327 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -607.265361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.265361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.367724 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.025 local terms energy: -169.225172 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -593.265894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.265894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.362191 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.002 local terms energy: -160.534313 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -598.137996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660123 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.000 local terms energy: -162.672796 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -589.485853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.485853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.641491 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.002 local terms energy: -166.787552 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -561.576254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.576254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248881 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.021 local terms energy: -147.087965 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -554.200048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.200048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.543061 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.011 local terms energy: -139.292363 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -561.996206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.211729 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.001 local terms energy: -153.129276 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -562.820980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.820980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.134144 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.004 local terms energy: -150.659783 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -565.108354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.108354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416888 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.008 local terms energy: -145.829559 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -541.450532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.688753 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.001 local terms energy: -136.057125 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -604.557455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.557455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.645695 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.255 local terms energy: -169.774152 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -590.131474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340757 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.002 local terms energy: -157.272013 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.624150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.624150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001547 (E_RNA) where: Base-Base interactions energy: -437.050 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -154.950589 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -578.849622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176773 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.008 local terms energy: -162.508136 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -577.133973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.133973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.438029 (E_RNA) where: Base-Base interactions energy: -423.656 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.000 local terms energy: -153.781556 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -574.294240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.294240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.720348 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.001 local terms energy: -159.831422 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -549.430601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.430601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877708 (E_RNA) where: Base-Base interactions energy: -407.011 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.006 local terms energy: -144.129078 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -562.298249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575951 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.008 local terms energy: -149.350985 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -556.411691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.411691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.625969 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.001 local terms energy: -148.169992 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -523.400028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.400028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.201441 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -146.786 Base-Backbone interact. energy: -0.004 local terms energy: -135.128698 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -602.392508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.392508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.703025 (E_RNA) where: Base-Base interactions energy: -439.091 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.002 local terms energy: -163.609782 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -604.623502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.623502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.785352 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.004 local terms energy: -159.401984 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -584.360758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.360758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.647327 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.005 local terms energy: -154.527662 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -579.508424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.508424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.694994 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.044 local terms energy: -163.556683 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -577.622885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792155 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.000 local terms energy: -154.331027 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -571.808042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.040858 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.001 local terms energy: -158.364703 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -559.592252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157744 (E_RNA) where: Base-Base interactions energy: -406.607 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.014 local terms energy: -153.537049 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -554.853475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.853475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.159957 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.002 local terms energy: -140.604146 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -550.807906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.807906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.187836 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.014 local terms energy: -152.608925 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -547.573289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.573289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.146721 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.127 local terms energy: -146.588219 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -587.552026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.839430 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.006 local terms energy: -164.940165 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.287 (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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -592.309039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.309039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652677 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.042 local terms energy: -162.714911 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -584.565341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.565341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771449 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.001 local terms energy: -154.150602 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -584.458113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.458113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783671 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -160.026 Base-Backbone interact. energy: 0.844 local terms energy: -160.123617 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -577.382113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434706 (E_RNA) where: Base-Base interactions energy: -422.077 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.283 local terms energy: -155.075489 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -572.180792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.180792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.372933 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.001 local terms energy: -145.179662 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -583.496889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.496889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717802 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.001 local terms energy: -160.550456 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -556.268383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.660020 (E_RNA) where: Base-Base interactions energy: -417.675 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.123 local terms energy: -138.862355 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -535.630860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.630860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.886372 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -150.363 Base-Backbone interact. energy: -0.170 local terms energy: -136.447060 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -533.560482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.560482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.930721 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.002 local terms energy: -138.523053 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -598.076397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260881 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.212 local terms energy: -162.779700 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -594.292753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423773 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.002 local terms energy: -163.565527 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -587.659817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.659817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.183600 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.007 local terms energy: -159.360967 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -590.166169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.386583 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.001 local terms energy: -164.700930 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -568.084661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.084661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.291546 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.172 local terms energy: -153.342270 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -571.659084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026180 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.002 local terms energy: -151.787897 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -566.227782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.227782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732262 (E_RNA) where: Base-Base interactions energy: -414.228 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.008 local terms energy: -152.496570 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -550.256350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.256350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.596390 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.003 local terms energy: -133.610409 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -542.058263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.058263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.666665 (E_RNA) where: Base-Base interactions energy: -391.743 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.001 local terms energy: -150.922017 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -541.808872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.808872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.322337 (E_RNA) where: Base-Base interactions energy: -398.609 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.005 local terms energy: -143.707891 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -601.393781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.393781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519981 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.000 local terms energy: -169.500539 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -599.044185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.044185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334638 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.003 local terms energy: -164.380473 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -591.350899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.350899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594048 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.001 local terms energy: -158.724675 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -583.172597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285076 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.123 local terms energy: -158.651486 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -563.327500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.327500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.554093 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.004 local terms energy: -153.658793 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -579.376897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.376897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.786252 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.004 local terms energy: -156.834272 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -569.038275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.038275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339646 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.043 local terms energy: -154.139400 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -563.643921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.643921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.990240 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.001 local terms energy: -139.021289 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -550.741791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.741791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.432087 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.018 local terms energy: -141.106540 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -545.345211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.345211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.468991 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.083 local terms energy: -133.859740 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -607.388807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.388807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.653637 (E_RNA) where: Base-Base interactions energy: -439.306 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.000 local terms energy: -168.874183 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -598.762843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.966006 (E_RNA) where: Base-Base interactions energy: -447.038 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.316 local terms energy: -151.611767 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -575.737567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.231773 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.006 local terms energy: -150.918295 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -582.282006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.614408 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.000 local terms energy: -162.659724 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -583.507752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.507752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753966 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.001 local terms energy: -149.331816 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -556.279487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.279487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797544 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.166 local terms energy: -151.658748 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -562.894948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.894948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124942 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.002 local terms energy: -144.452666 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -545.124663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.124663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.289552 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.006 local terms energy: -145.816496 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -561.823926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.823926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152283 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.000 local terms energy: -151.297783 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -526.212517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.212517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.557822 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.418 local terms energy: -132.929015 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -611.222915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.222915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.274204 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.001 local terms energy: -175.761385 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -596.134434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.134434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.347730 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.001 local terms energy: -161.230327 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -577.419007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.419007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.581251 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.004 local terms energy: -149.328415 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -589.581838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.581838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691722 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.043 local terms energy: -152.213449 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -581.555714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.555714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.893167 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.001 local terms energy: -159.538156 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -574.613336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.613336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.734946 (E_RNA) where: Base-Base interactions energy: -431.124 where: short stacking energy: -163.720 Base-Backbone interact. energy: 1.258 local terms energy: -144.868915 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -555.004500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.004500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156359 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.001 local terms energy: -146.291669 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -551.391459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.790052 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.020 local terms energy: -137.420208 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -548.245474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.245474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.778076 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.003 local terms energy: -141.871276 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -544.633991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.669245 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.009 local terms energy: -145.033705 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -605.862519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.862519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244110 (E_RNA) where: Base-Base interactions energy: -436.413 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.001 local terms energy: -169.829607 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -591.120846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.379768 (E_RNA) where: Base-Base interactions energy: -435.152 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.123 local terms energy: -156.104776 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -600.661226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.057881 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.001 local terms energy: -168.311852 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -573.757504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.757504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915982 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.001 local terms energy: -154.724207 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -571.251097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.251097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.579667 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.013 local terms energy: -156.253510 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -564.410697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.840509 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.580 local terms energy: -148.891973 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -556.218895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.218895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.371291 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.000 local terms energy: -147.067815 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -564.886863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.886863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.951810 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.010 local terms energy: -144.000628 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -553.802376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.441295 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.002 local terms energy: -147.776446 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -539.090246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.090246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625068 (E_RNA) where: Base-Base interactions energy: -395.968 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.416 local terms energy: -144.003629 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -604.215609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.215609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.450657 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.001 local terms energy: -162.170663 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -590.474262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.474262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681867 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.001 local terms energy: -151.986380 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -589.107529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.521130 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.021 local terms energy: -155.348174 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -585.531880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.531880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.667317 (E_RNA) where: Base-Base interactions energy: -422.797 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.149 local terms energy: -162.721253 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -573.894733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.276274 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.016 local terms energy: -160.280466 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -571.235426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.572458 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.001 local terms energy: -155.364275 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -566.497990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.497990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.821106 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.002 local terms energy: -159.180054 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -571.249480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.301463 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.036 local terms energy: -151.336239 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -534.342730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.342730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.183529 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.003 local terms energy: -128.870815 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -557.746349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.746349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213487 (E_RNA) where: Base-Base interactions energy: -423.491 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.125 local terms energy: -135.781758 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -606.934614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.934614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.934614 (E_RNA) where: Base-Base interactions energy: -442.017 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.000 local terms energy: -164.917528 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -589.486071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.486071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.576959 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.239 local terms energy: -157.924514 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -590.017094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.345924 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.001 local terms energy: -158.466649 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -578.670679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.150242 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.171 local terms energy: -151.329367 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -569.682407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871004 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.001 local terms energy: -152.275086 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -561.857151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.857151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.411742 (E_RNA) where: Base-Base interactions energy: -415.481 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.050 local terms energy: -146.880948 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -562.102627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.809523 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.003 local terms energy: -146.428439 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -549.972863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.972863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.330214 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.001 local terms energy: -142.688725 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -540.741795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.741795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.061058 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.005 local terms energy: -140.123671 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -539.692049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.692049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.161169 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.001 local terms energy: -134.802042 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -604.814183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.814183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.946107 (E_RNA) where: Base-Base interactions energy: -438.958 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.002 local terms energy: -165.985743 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -600.762946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.289049 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.001 local terms energy: -158.947783 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -587.275497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.411120 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.002 local terms energy: -158.438174 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -579.500907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.500907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565533 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.007 local terms energy: -146.242659 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -579.478231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.478231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.927446 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.001 local terms energy: -156.775477 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -567.017622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.604525 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.363 local terms energy: -152.539799 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -566.713176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.924123 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.080 local terms energy: -154.961082 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -551.320890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.320890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.971783 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.180 local terms energy: -141.786221 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -539.743313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.743313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.963641 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.009 local terms energy: -142.663021 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -536.686455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.686455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.721165 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.358 local terms energy: -139.558638 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -604.384632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.384632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.718073 (E_RNA) where: Base-Base interactions energy: -441.024 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.001 local terms energy: -163.693505 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -595.545203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.545203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793277 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.157 local terms energy: -169.785181 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -587.187965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.033469 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.001 local terms energy: -162.280304 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -587.648813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.648813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148636 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.003 local terms energy: -163.706805 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -569.471940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910518 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.590 local terms energy: -150.833151 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -569.727439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.727439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.767190 (E_RNA) where: Base-Base interactions energy: -422.033 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.003 local terms energy: -147.731700 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -553.443056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.443056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.822164 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.006 local terms energy: -141.167033 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -538.352799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.352799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.617362 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.015 local terms energy: -145.472328 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -543.119174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.206021 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.487 local terms energy: -137.932789 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -531.317139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.317139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.394320 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.004 local terms energy: -127.599624 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -608.777340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.777340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149368 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.003 local terms energy: -171.277463 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -589.732442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.732442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015851 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.122 local terms energy: -155.560656 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -598.972556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.072040 (E_RNA) where: Base-Base interactions energy: -435.264 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.011 local terms energy: -163.797045 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -585.744233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.744233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.047262 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.002 local terms energy: -157.089955 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -578.695347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.695347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.817061 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.001 local terms energy: -150.523531 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -566.161447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.161447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.389057 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.002 local terms energy: -145.776041 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -566.742964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.742964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284754 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.495 local terms energy: -157.759221 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -557.512094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.512094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.732587 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.018 local terms energy: -147.457036 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -541.596345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.596345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.337446 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.004 local terms energy: -138.083835 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -541.817720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.817720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.231307 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -153.456 Base-Backbone interact. energy: 0.454 local terms energy: -139.698156 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -602.049528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.049528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.092642 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.238 local terms energy: -167.183613 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -598.117799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.168657 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.003 local terms energy: -164.028225 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -595.098318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.294999 (E_RNA) where: Base-Base interactions energy: -427.360 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.001 local terms energy: -167.933870 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -575.668996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.668996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724064 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.002 local terms energy: -146.650824 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -575.113946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.113946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.473849 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.001 local terms energy: -148.398828 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -562.690221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.690221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352814 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.006 local terms energy: -160.790657 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -533.407423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.407423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.625711 (E_RNA) where: Base-Base interactions energy: -404.713 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.086 local terms energy: -128.826824 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -559.134211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.134211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333478 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.239 local terms energy: -155.452232 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -550.230544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.847535 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.002 local terms energy: -143.856851 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -523.051219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.051219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.396029 (E_RNA) where: Base-Base interactions energy: -397.427 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.055 local terms energy: -125.914169 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -600.122650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264629 (E_RNA) where: Base-Base interactions energy: -438.830 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.001 local terms energy: -161.432790 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -601.980878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.121677 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.001 local terms energy: -165.572657 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -593.978900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152039 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.003 local terms energy: -169.934524 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -573.991550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.991550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.409920 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.002 local terms energy: -155.802927 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -572.503044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.802011 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.001 local terms energy: -146.885768 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -579.131920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.131920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402739 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.023 local terms energy: -156.434025 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -537.933704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.933704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.551006 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.125 local terms energy: -121.747454 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.617 (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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -554.291007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.291007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298028 (E_RNA) where: Base-Base interactions energy: -402.319 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.001 local terms energy: -152.977799 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -541.230512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.230512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660254 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.017 local terms energy: -143.436255 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -537.051679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.051679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.631218 (E_RNA) where: Base-Base interactions energy: -399.461 where: short stacking energy: -151.070 Base-Backbone interact. energy: 3.934 local terms energy: -142.103745 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -601.020654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.020654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.161470 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.010 local terms energy: -170.867435 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -597.207930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.207930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381931 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.000 local terms energy: -165.151899 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -591.064501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.064501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.417854 (E_RNA) where: Base-Base interactions energy: -436.443 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.043 local terms energy: -154.931477 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -586.624947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.866135 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.001 local terms energy: -152.090745 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -571.038981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409470 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.009 local terms energy: -152.543342 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -570.371195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.413256 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.041 local terms energy: -145.374098 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -567.553280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.553280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889834 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.000 local terms energy: -143.093923 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -538.236409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.236409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.426655 (E_RNA) where: Base-Base interactions energy: -407.582 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.004 local terms energy: -130.840252 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -545.281837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.281837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.374581 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -148.201 Base-Backbone interact. energy: -0.006 local terms energy: -141.029567 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -549.438688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.438688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.084912 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.004 local terms energy: -157.284757 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -598.548110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.548110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987038 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.004 local terms energy: -167.901016 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -596.594021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.594021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931181 (E_RNA) where: Base-Base interactions energy: -431.086 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.002 local terms energy: -165.843615 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -586.737146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.737146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.067571 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.042 local terms energy: -151.979727 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -587.064468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.376597 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.005 local terms energy: -159.601114 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -584.220782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.220782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560511 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.044 local terms energy: -157.403258 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -557.937080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.937080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205569 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -162.194 Base-Backbone interact. energy: 0.468 local terms energy: -145.692525 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -568.050154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.050154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.874069 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.003 local terms energy: -152.958305 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -551.777818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.777818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.720623 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.161 local terms energy: -142.840439 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -536.400618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.400618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.028199 (E_RNA) where: Base-Base interactions energy: -397.148 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.007 local terms energy: -139.873173 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -549.018976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.601257 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.001 local terms energy: -148.130948 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -604.199512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.199512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.232164 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.005 local terms energy: -166.705182 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -591.582742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.582742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.730401 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.003 local terms energy: -161.757508 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -588.424337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547170 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.003 local terms energy: -163.993796 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -578.804136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026162 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.129 local terms energy: -155.288662 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -575.048742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.048742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394201 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -162.825 Base-Backbone interact. energy: -0.001 local terms energy: -156.888373 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -572.702133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.702133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.891611 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.010 local terms energy: -149.688581 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -557.517038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.517038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.786921 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.005 local terms energy: -144.975371 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -555.798860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.798860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058933 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.002 local terms energy: -143.377158 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -545.239214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.239214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.423659 (E_RNA) where: Base-Base interactions energy: -412.389 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.002 local terms energy: -133.032828 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -539.731417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.731417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.032187 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.006 local terms energy: -132.672187 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -601.119183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.119183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446973 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.001 local terms energy: -163.529024 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -608.715076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.715076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.157449 (E_RNA) where: Base-Base interactions energy: -446.400 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.003 local terms energy: -162.755110 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -589.296477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.777715 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.004 local terms energy: -164.266320 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -583.427002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.427002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.663192 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.001 local terms energy: -159.560405 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -578.516883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.516883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.727036 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.239 local terms energy: -156.819771 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -569.800268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.800268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.269619 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.003 local terms energy: -156.142282 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -542.779502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.779502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.246547 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.036 local terms energy: -136.375836 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -554.959813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.959813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.061095 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.009 local terms energy: -142.910143 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -554.011548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.403131 (E_RNA) where: Base-Base interactions energy: -414.218 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.002 local terms energy: -140.183655 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -526.701717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.701717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.063499 (E_RNA) where: Base-Base interactions energy: -391.382 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.044 local terms energy: -135.637153 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -609.924634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.924634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112393 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.004 local terms energy: -167.224133 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -600.655360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.655360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.865483 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.000 local terms energy: -163.100735 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -594.653988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.653988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.930915 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.002 local terms energy: -160.189225 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -589.796379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.796379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017048 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.001 local terms energy: -161.281329 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -571.369511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.369511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414296 (E_RNA) where: Base-Base interactions energy: -415.915 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.002 local terms energy: -155.497234 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -566.065874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.065874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.592230 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.001 local terms energy: -156.478464 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -568.446974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144655 (E_RNA) where: Base-Base interactions energy: -407.958 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.123 local terms energy: -161.063986 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -544.409737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.801221 (E_RNA) where: Base-Base interactions energy: -407.607 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.330 local terms energy: -136.864161 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -536.749061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.749061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.316868 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.012 local terms energy: -138.109778 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -529.727496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.727496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.998728 (E_RNA) where: Base-Base interactions energy: -391.601 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.029 local terms energy: -138.368136 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -609.003880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.003880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.069711 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.006 local terms energy: -167.851724 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -597.925424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178457 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.007 local terms energy: -167.272841 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -591.730375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.004511 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.000 local terms energy: -164.311338 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -590.752114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.074092 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.005 local terms energy: -159.143687 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -568.924443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.924443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.223275 (E_RNA) where: Base-Base interactions energy: -411.224 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.003 local terms energy: -157.996326 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -569.595901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.595901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951611 (E_RNA) where: Base-Base interactions energy: -419.530 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.002 local terms energy: -150.419640 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -561.947681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.947681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.153202 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.005 local terms energy: -144.551268 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -562.164687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.164687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766938 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.001 local terms energy: -146.901036 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -539.062719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.062719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.597094 (E_RNA) where: Base-Base interactions energy: -398.025 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.008 local terms energy: -141.563866 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -535.319880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.319880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.830425 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.026 local terms energy: -133.253129 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -602.788002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.788002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860911 (E_RNA) where: Base-Base interactions energy: -437.204 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.000 local terms energy: -165.656583 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -599.724293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.724293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.403827 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.001 local terms energy: -170.092550 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -592.614798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920476 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -170.383 Base-Backbone interact. energy: -0.008 local terms energy: -159.377442 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -580.866956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.866956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987803 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.012 local terms energy: -148.633697 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -573.289906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.289906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.866253 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.008 local terms energy: -159.744351 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -566.623084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.623084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.839040 (E_RNA) where: Base-Base interactions energy: -413.318 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.003 local terms energy: -153.517845 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -556.739117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.739117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.191220 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.003 local terms energy: -147.308962 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -551.664350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.664350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.975962 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.134 local terms energy: -143.504725 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -555.014548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.100282 (E_RNA) where: Base-Base interactions energy: -417.070 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.001 local terms energy: -138.029110 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -565.338288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.338288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.629925 (E_RNA) where: Base-Base interactions energy: -418.434 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.042 local terms energy: -147.153322 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -594.516792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.781243 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -166.497 Base-Backbone interact. energy: 0.778 local terms energy: -165.826790 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -598.211393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.211393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307441 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.046 local terms energy: -165.150204 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -581.046192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.046192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.611678 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.001 local terms energy: -153.557289 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -579.466053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.466053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.819311 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.001 local terms energy: -146.800862 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.353 (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: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -563.403384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.403384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.835856 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.280 local terms energy: -160.348738 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -567.647800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.257874 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.007 local terms energy: -150.055746 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -555.694225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.694225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.072506 (E_RNA) where: Base-Base interactions energy: -410.667 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.001 local terms energy: -145.403623 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -561.579989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.579989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.322569 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.001 local terms energy: -152.878572 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 3.743 (S_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: 441 Temperature: 1.300000 Total energy: -542.044070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.044070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.702423 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.001 local terms energy: -138.986632 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -522.373641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.373641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102641 (E_RNA) where: Base-Base interactions energy: -401.793 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.036 local terms energy: -121.273448 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -9.709 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -596.707113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.707113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.928111 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.125 local terms energy: -163.702127 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -600.090490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.477351 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.002 local terms energy: -171.821893 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -593.208256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.208256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.358541 (E_RNA) where: Base-Base interactions energy: -433.199 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.001 local terms energy: -160.158656 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -580.817627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.845355 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.123 local terms energy: -145.538912 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -566.389960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.389960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.620392 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.001 local terms energy: -149.889440 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -549.839290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.839290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.408087 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.018 local terms energy: -143.298872 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -562.087664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.087664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513438 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.005 local terms energy: -141.120564 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -537.736782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.736782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.450811 (E_RNA) where: Base-Base interactions energy: -407.885 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.003 local terms energy: -130.563362 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -551.998582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.998582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.483847 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -151.402 Base-Backbone interact. energy: -0.004 local terms energy: -150.120567 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -522.871656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.871656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.449019 (E_RNA) where: Base-Base interactions energy: -389.463 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.001 local terms energy: -133.985601 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -600.486055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.486055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843984 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -166.556 Base-Backbone interact. energy: 0.274 local terms energy: -165.701107 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -604.433492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.433492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.572237 (E_RNA) where: Base-Base interactions energy: -442.063 where: short stacking energy: -174.083 Base-Backbone interact. energy: -0.007 local terms energy: -162.501901 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -590.727460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.022165 (E_RNA) where: Base-Base interactions energy: -429.450 where: short stacking energy: -168.064 Base-Backbone interact. energy: 0.378 local terms energy: -162.088266 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -578.497544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.497544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666785 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.413 local terms energy: -155.552830 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -571.980550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.330611 (E_RNA) where: Base-Base interactions energy: -421.612 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.001 local terms energy: -150.717661 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -552.173252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.173252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.596856 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.047 local terms energy: -147.960960 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -560.531840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.531840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.748150 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.008 local terms energy: -146.650765 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -558.333061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.333061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.796928 (E_RNA) where: Base-Base interactions energy: -403.161 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.018 local terms energy: -155.617433 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -532.302275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.302275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.328395 (E_RNA) where: Base-Base interactions energy: -394.632 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.680 local terms energy: -138.015632 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -525.126323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.126323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.959011 (E_RNA) where: Base-Base interactions energy: -395.436 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.007 local terms energy: -130.516373 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -598.132824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535794 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -168.898 Base-Backbone interact. energy: 0.309 local terms energy: -162.463889 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -594.161756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.265785 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.002 local terms energy: -162.803506 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -594.207320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.207320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.709085 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.001 local terms energy: -167.124658 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -575.242616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.242616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.624499 (E_RNA) where: Base-Base interactions energy: -421.263 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.298 local terms energy: -154.063968 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -566.844483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.844483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.229656 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.312 local terms energy: -152.797477 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -568.032406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.032406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398416 (E_RNA) where: Base-Base interactions energy: -413.663 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.004 local terms energy: -154.732119 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -572.886399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.886399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194760 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.001 local terms energy: -146.843666 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -545.940529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.940529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239106 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.003 local terms energy: -141.545650 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -528.156316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.156316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.564574 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.005 local terms energy: -131.437282 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -534.335654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.335654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.774347 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.015 local terms energy: -140.845617 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -593.598196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762429 (E_RNA) where: Base-Base interactions energy: -432.641 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.024 local terms energy: -161.097429 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -595.219477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.258338 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.242 local terms energy: -160.636327 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -594.330028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.330028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.513014 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.001 local terms energy: -164.312489 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -584.415641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.657472 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.000 local terms energy: -167.613382 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -560.517869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.670008 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.001 local terms energy: -148.605048 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -566.993180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.993180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.074249 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.000 local terms energy: -155.945634 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -554.147155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.894838 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.070 local terms energy: -143.139608 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -552.116968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.116968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.653497 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.090 local terms energy: -140.781714 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -562.180827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.180827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.116504 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.219 local terms energy: -152.191430 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -553.634646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.634646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544907 (E_RNA) where: Base-Base interactions energy: -398.694 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.000 local terms energy: -155.850172 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -602.108134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.108134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252084 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.909306 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -595.012806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.012806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.278766 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.015 local terms energy: -162.444178 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -605.030296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.030296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.074643 (E_RNA) where: Base-Base interactions energy: -439.005 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.001 local terms energy: -166.068962 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -583.707989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.707989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093312 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.042 local terms energy: -157.207243 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -570.976115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.976115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.274841 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.155 local terms energy: -150.753171 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -559.638263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.638263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.161501 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.134 local terms energy: -147.644793 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -564.729960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.729960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829500 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.005 local terms energy: -151.171346 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -544.967085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.967085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.507670 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.017 local terms energy: -143.769271 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -554.655830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.216976 (E_RNA) where: Base-Base interactions energy: -408.314 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.006 local terms energy: -146.896754 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -550.251163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.251163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.583774 (E_RNA) where: Base-Base interactions energy: -407.718 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.001 local terms energy: -142.865023 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -601.483234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.483234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.715398 (E_RNA) where: Base-Base interactions energy: -432.529 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.586 local terms energy: -168.600412 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -602.322897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.322897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.421827 (E_RNA) where: Base-Base interactions energy: -435.432 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.008 local terms energy: -166.982354 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -593.010886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.205064 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.002 local terms energy: -160.520707 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -588.471881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.629861 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.001 local terms energy: -167.123310 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -570.306173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.306173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.723883 (E_RNA) where: Base-Base interactions energy: -417.846 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.001 local terms energy: -152.876444 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -571.922595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.922595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.697344 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.001 local terms energy: -152.778158 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -556.358843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.358843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.661451 (E_RNA) where: Base-Base interactions energy: -410.803 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.002 local terms energy: -145.856355 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -551.400572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.400572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735419 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.222 local terms energy: -136.068005 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -547.619594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.619594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894770 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.003 local terms energy: -140.814639 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -553.095436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.095436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.536725 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.001 local terms energy: -144.615366 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -605.430106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.430106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.508764 (E_RNA) where: Base-Base interactions energy: -441.089 where: short stacking energy: -173.592 Base-Backbone interact. energy: -0.002 local terms energy: -164.417174 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -601.585877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.585877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853801 (E_RNA) where: Base-Base interactions energy: -444.238 where: short stacking energy: -173.124 Base-Backbone interact. energy: -0.001 local terms energy: -157.615599 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -590.224437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.224437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561163 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.000 local terms energy: -157.832047 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -588.385080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.385080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.589056 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.043 local terms energy: -163.651132 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -572.435667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.435667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.781884 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.328 local terms energy: -153.014221 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -559.103062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.103062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259202 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.010 local terms energy: -139.230408 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -575.878927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.878927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.357699 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.012 local terms energy: -151.964161 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -547.487264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.487264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.555523 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.053 local terms energy: -144.973200 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -547.005638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.005638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.732715 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.045 local terms energy: -138.583402 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -541.495208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.495208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.708828 (E_RNA) where: Base-Base interactions energy: -400.725 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.002 local terms energy: -141.840304 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -605.908371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.908371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.084837 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.003 local terms energy: -170.641629 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -605.339591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.339591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.605750 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.002 local terms energy: -162.509636 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -592.353418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.581157 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.002 local terms energy: -158.577840 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -577.224026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.224026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.644220 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.003 local terms energy: -155.600664 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -585.738861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.223335 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.007 local terms energy: -158.940129 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -562.265598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.265598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652531 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -158.429 Base-Backbone interact. energy: 0.224 local terms energy: -146.715489 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -561.728183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.728183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.972305 (E_RNA) where: Base-Base interactions energy: -409.536 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.001 local terms energy: -152.435332 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -556.332203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.332203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.822819 (E_RNA) where: Base-Base interactions energy: -411.820 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.001 local terms energy: -145.001075 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -551.210686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.210686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962605 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.195 local terms energy: -155.318715 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -544.205696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.205696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.485606 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.005 local terms energy: -136.393126 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -604.816625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.816625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.987767 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.003 local terms energy: -174.627712 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -593.602552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.602552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.989944 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.003 local terms energy: -164.284119 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -608.228363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.228363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.415174 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.001 local terms energy: -168.841271 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -581.915948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.915948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090183 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.256 local terms energy: -156.320754 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -573.876719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.876719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361963 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.000 local terms energy: -153.028654 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -566.363302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.363302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.623431 (E_RNA) where: Base-Base interactions energy: -412.413 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.064 local terms energy: -154.146682 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -570.320792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.320792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.383822 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.003 local terms energy: -148.700581 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -540.479648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.479648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.801168 (E_RNA) where: Base-Base interactions energy: -405.629 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.002 local terms energy: -135.170505 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -543.285396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.285396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910218 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.242 local terms energy: -147.484134 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -535.278868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.278868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.494425 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.009 local terms energy: -140.880212 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -605.256183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.256183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.424705 (E_RNA) where: Base-Base interactions energy: -435.785 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.587 local terms energy: -169.052981 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -590.295618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.295618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.611199 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.001 local terms energy: -162.113546 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -52.541 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -588.619748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.619748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090868 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.002 local terms energy: -160.176671 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -579.809340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902855 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.003 local terms energy: -149.517402 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -567.080112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.080112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753251 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.002 local terms energy: -147.599648 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -578.862621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106218 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.007 local terms energy: -156.958079 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -557.207511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.530288 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.054 local terms energy: -148.146676 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -562.870913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.433386 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.006 local terms energy: -148.245863 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -534.031579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.031579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.676305 (E_RNA) where: Base-Base interactions energy: -390.952 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.008 local terms energy: -143.716992 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -520.432810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.432810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.904715 (E_RNA) where: Base-Base interactions energy: -400.190 where: short stacking energy: -151.702 Base-Backbone interact. energy: 0.042 local terms energy: -120.756729 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -604.187513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.187513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.473096 (E_RNA) where: Base-Base interactions energy: -438.766 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.000 local terms energy: -165.707195 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -598.682927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.682927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315218 (E_RNA) where: Base-Base interactions energy: -433.796 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.042 local terms energy: -165.477406 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -589.039371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.039371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.262987 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.281 local terms energy: -165.509718 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -583.698506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.698506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999517 (E_RNA) where: Base-Base interactions energy: -437.975 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.001 local terms energy: -146.023604 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -578.804037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592076 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.215 local terms energy: -153.025116 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -561.757621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.757621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.961683 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.814 local terms energy: -140.332524 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -560.495956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.495956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.887501 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.294 local terms energy: -141.442724 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -543.324039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.324039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.462630 (E_RNA) where: Base-Base interactions energy: -403.152 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.031 local terms energy: -140.279891 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -515.709688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.709688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.502018 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.002 local terms energy: -125.307079 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -543.750060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.750060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.256962 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.000 local terms energy: -126.538979 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -606.580761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.757163 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.002 local terms energy: -164.607576 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -593.220060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.220060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303423 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.000 local terms energy: -166.193757 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -591.259328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.462646 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.003 local terms energy: -166.988899 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -53.893 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -583.074672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.334330 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.000 local terms energy: -155.231159 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -573.919987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.919987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.201819 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.001 local terms energy: -157.667400 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -571.666348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880686 (E_RNA) where: Base-Base interactions energy: -419.768 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.004 local terms energy: -152.108018 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -560.854241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.854241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.406624 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.006 local terms energy: -149.301402 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -545.512844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.512844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.742547 (E_RNA) where: Base-Base interactions energy: -413.677 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.001 local terms energy: -132.064474 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -530.652555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.652555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.303311 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.013 local terms energy: -129.470330 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -513.443202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.443202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.394412 (E_RNA) where: Base-Base interactions energy: -385.569 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.006 local terms energy: -128.819348 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -590.518657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.518657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693422 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.176 local terms energy: -162.932125 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -594.247839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.247839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.494349 (E_RNA) where: Base-Base interactions energy: -432.510 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.001 local terms energy: -161.984004 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -596.787350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.787350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.914518 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.001 local terms energy: -165.848653 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -579.577547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.577547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.962153 (E_RNA) where: Base-Base interactions energy: -427.584 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.001 local terms energy: -152.376338 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -560.305959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488764 (E_RNA) where: Base-Base interactions energy: -411.276 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.001 local terms energy: -149.211812 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -566.260095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.426357 (E_RNA) where: Base-Base interactions energy: -427.326 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.007 local terms energy: -139.092902 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -541.345896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.345896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.488467 (E_RNA) where: Base-Base interactions energy: -395.743 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.261 local terms energy: -145.485211 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -549.254971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.254971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.691738 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.001 local terms energy: -135.156265 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -541.483362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.483362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.788673 (E_RNA) where: Base-Base interactions energy: -408.710 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.002 local terms energy: -133.480472 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -523.246148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.246148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.478155 (E_RNA) where: Base-Base interactions energy: -387.577 where: short stacking energy: -142.187 Base-Backbone interact. energy: 0.622 local terms energy: -136.522220 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -604.222265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.222265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319166 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -163.698 Base-Backbone interact. energy: 0.115 local terms energy: -165.364679 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -597.922077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.922077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009880 (E_RNA) where: Base-Base interactions energy: -429.111 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.000 local terms energy: -168.898534 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -582.200891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.200891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297406 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.001 local terms energy: -148.553370 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -570.502749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.853080 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.213 local terms energy: -155.690404 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -583.512809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.512809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714505 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.000 local terms energy: -162.166156 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -562.525185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.525185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.704165 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.004 local terms energy: -151.728185 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -551.117486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.117486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385616 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.016 local terms energy: -145.693393 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -543.929913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.929913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301001 (E_RNA) where: Base-Base interactions energy: -402.539 where: short stacking energy: -151.970 Base-Backbone interact. energy: -0.006 local terms energy: -142.368339 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -555.625538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.625538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.965232 (E_RNA) where: Base-Base interactions energy: -402.748 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.001 local terms energy: -153.216741 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -537.616586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.616586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.805904 (E_RNA) where: Base-Base interactions energy: -413.907 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.004 local terms energy: -124.835312 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -599.892788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.108204 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.003 local terms energy: -161.313495 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -589.909784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.389322 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -164.225 Base-Backbone interact. energy: 0.053 local terms energy: -165.001902 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -586.868531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.868531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.217155 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.002 local terms energy: -163.615083 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -586.384307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860417 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.025 local terms energy: -158.190573 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -574.964249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.964249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255879 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.001 local terms energy: -140.739853 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -563.556820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.154353 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.000 local terms energy: -155.171909 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -534.670946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.670946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.013843 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.002 local terms energy: -131.362250 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.646 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -543.699914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.699914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.867835 (E_RNA) where: Base-Base interactions energy: -409.531 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.005 local terms energy: -134.332369 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -530.141463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.141463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.900895 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.003 local terms energy: -135.146531 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -9.629 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -524.452725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.452725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.286504 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.047 local terms energy: -124.874919 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -602.338281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.338281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.459897 (E_RNA) where: Base-Base interactions energy: -434.533 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.001 local terms energy: -167.925897 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -607.949546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.949546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.067886 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.005 local terms energy: -164.271933 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -591.287677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.497875 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.021 local terms energy: -158.611121 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -586.004991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.004991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.299574 (E_RNA) where: Base-Base interactions energy: -427.866 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.002 local terms energy: -158.430584 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -596.356168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.356168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.621497 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.001 local terms energy: -160.946705 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -571.488190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.488190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.805525 (E_RNA) where: Base-Base interactions energy: -423.285 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.002 local terms energy: -148.518403 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -541.812864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.812864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896503 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.122 local terms energy: -142.285339 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -543.254719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.254719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.708120 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.291 local terms energy: -138.541370 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -543.726019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.726019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.531330 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.010 local terms energy: -133.828101 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -534.196891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.196891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666872 (E_RNA) where: Base-Base interactions energy: -398.951 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.586 local terms energy: -135.128957 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -604.908783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.908783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945099 (E_RNA) where: Base-Base interactions energy: -445.074 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.000 local terms energy: -159.870999 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -589.214799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476948 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.017 local terms energy: -157.866625 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -587.441254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910676 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.001 local terms energy: -159.214832 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -576.141189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.141189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222592 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.003 local terms energy: -157.186913 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -571.427246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.427246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.003537 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.008 local terms energy: -144.703850 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -570.665545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.665545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.909952 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.001 local terms energy: -148.796384 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -566.500232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.500232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.585146 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.003 local terms energy: -144.116717 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -534.046896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.046896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.586472 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.004 local terms energy: -136.755581 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -539.699328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.699328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.088382 (E_RNA) where: Base-Base interactions energy: -397.418 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.001 local terms energy: -142.670040 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -519.145853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.145853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.786611 (E_RNA) where: Base-Base interactions energy: -380.972 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.006 local terms energy: -138.809347 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -601.269203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.269203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.514333 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.122 local terms energy: -165.034505 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -591.169073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.169073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258255 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.003 local terms energy: -162.678966 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -584.138613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.138613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.432079 (E_RNA) where: Base-Base interactions energy: -427.137 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.001 local terms energy: -157.293751 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -577.505682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.720984 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.053 local terms energy: -159.294039 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -584.854955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.854955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.054130 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.006 local terms energy: -158.898736 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -571.464666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.464666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.977139 (E_RNA) where: Base-Base interactions energy: -421.887 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.010 local terms energy: -152.464373 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -567.028333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.028333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448264 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.001 local terms energy: -152.568887 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -558.756709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.117759 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.125 local terms energy: -129.700595 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -538.281965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.281965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.485986 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.004 local terms energy: -134.203639 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.204 (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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -514.038930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.038930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.756682 (E_RNA) where: Base-Base interactions energy: -383.187 where: short stacking energy: -148.176 Base-Backbone interact. energy: -0.049 local terms energy: -131.519993 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -604.110154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.110154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.157847 (E_RNA) where: Base-Base interactions energy: -435.408 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.006 local terms energy: -168.743566 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -608.523268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.523268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.818056 (E_RNA) where: Base-Base interactions energy: -443.119 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.001 local terms energy: -165.698054 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -584.932612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.470869 (E_RNA) where: Base-Base interactions energy: -423.790 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.007 local terms energy: -161.674262 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -582.231379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.231379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.466218 (E_RNA) where: Base-Base interactions energy: -427.178 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.002 local terms energy: -155.286061 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -565.078555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.078555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.375445 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.003 local terms energy: -143.995592 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -567.462297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695347 (E_RNA) where: Base-Base interactions energy: -410.140 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.001 local terms energy: -157.554382 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -551.214924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.214924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.941791 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.001 local terms energy: -149.781158 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -557.923107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.429328 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.001 local terms energy: -153.929754 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -543.491609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.491609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.053166 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.216 local terms energy: -137.801030 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -545.055959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.055959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.186850 (E_RNA) where: Base-Base interactions energy: -406.417 where: short stacking energy: -150.814 Base-Backbone interact. energy: -0.002 local terms energy: -138.767371 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -601.677563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904225 (E_RNA) where: Base-Base interactions energy: -432.429 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.122 local terms energy: -169.353211 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -588.930198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.930198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620607 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.026 local terms energy: -163.752250 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -592.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.371021 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.001 local terms energy: -166.680618 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -579.670095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.973083 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.252 local terms energy: -165.966303 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -561.125999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.125999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769468 (E_RNA) where: Base-Base interactions energy: -417.983 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.001 local terms energy: -147.769930 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.985 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -561.018241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.018241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494883 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.002 local terms energy: -148.223964 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -564.462261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.462261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.929770 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.044 local terms energy: -143.359951 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -558.625408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.053983 (E_RNA) where: Base-Base interactions energy: -410.938 where: short stacking energy: -152.223 Base-Backbone interact. energy: -0.004 local terms energy: -148.382911 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -546.663872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.663872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.875488 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.028 local terms energy: -141.556705 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -534.932675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.932675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.099706 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.002 local terms energy: -140.285637 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -598.478020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.478020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.896712 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.005 local terms energy: -167.928204 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -601.512978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.512978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.741727 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.002 local terms energy: -171.491121 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -592.568234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403651 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.014 local terms energy: -163.638022 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -574.586480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.586480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.834269 (E_RNA) where: Base-Base interactions energy: -425.450 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.001 local terms energy: -149.382842 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -582.210523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.683497 (E_RNA) where: Base-Base interactions energy: -418.660 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.158 local terms energy: -163.865693 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -559.613192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.918574 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.003 local terms energy: -147.429761 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -565.775226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970700 (E_RNA) where: Base-Base interactions energy: -419.177 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.011 local terms energy: -146.782867 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -557.005671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.005671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.568766 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.007 local terms energy: -151.454078 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -552.176924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.176924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.396553 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.211 local terms energy: -149.579007 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -550.795563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.795563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.090702 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.008 local terms energy: -139.470316 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -603.464368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.464368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651312 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.043 local terms energy: -167.166792 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -596.219622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.219622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.317370 (E_RNA) where: Base-Base interactions energy: -439.130 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.212 local terms energy: -157.903348 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -592.858214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.858214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.004197 (E_RNA) where: Base-Base interactions energy: -424.244 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.176 local terms energy: -168.584971 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -591.791515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868463 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.002 local terms energy: -160.647946 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -572.501875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.501875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939394 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.000 local terms energy: -147.733293 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -563.130843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.130843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612713 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.009 local terms energy: -146.972487 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -555.565348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.565348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968636 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -154.117 Base-Backbone interact. energy: 0.985 local terms energy: -144.825174 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -557.643304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.643304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.053343 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.243 local terms energy: -148.727821 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -527.552998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.552998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.062490 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.013 local terms energy: -127.862593 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -44.065 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -538.388049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.388049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.919812 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.001 local terms energy: -127.162808 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -605.684959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747961 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.001 local terms energy: -167.486773 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -595.874902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.874902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987887 (E_RNA) where: Base-Base interactions energy: -435.762 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.001 local terms energy: -160.224432 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -592.054324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.054324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.482147 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.122 local terms energy: -167.229259 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -582.360195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592363 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.007 local terms energy: -157.476654 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -564.234159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.234159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.530610 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.002 local terms energy: -150.464341 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -569.149526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.149526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.417266 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.293 local terms energy: -140.413409 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -569.219765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.219765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.558732 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.003 local terms energy: -155.116944 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -557.011889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.011889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224578 (E_RNA) where: Base-Base interactions energy: -419.511 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.002 local terms energy: -141.063995 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -545.384890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.384890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.601106 (E_RNA) where: Base-Base interactions energy: -404.453 where: short stacking energy: -149.944 Base-Backbone interact. energy: -0.283 local terms energy: -140.864900 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -533.561784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.561784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.169665 (E_RNA) where: Base-Base interactions energy: -401.650 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.003 local terms energy: -132.516755 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -595.706981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.706981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.184515 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.006 local terms energy: -164.630147 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -590.674250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.674250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.087871 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.044 local terms energy: -156.879934 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -591.081042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.081042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.226418 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.001 local terms energy: -165.911582 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -568.504518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.504518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.866337 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.001 local terms energy: -156.235043 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -576.663243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.663243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.874173 (E_RNA) where: Base-Base interactions energy: -416.664 where: short stacking energy: -158.738 Base-Backbone interact. energy: 1.856 local terms energy: -162.066366 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -576.447274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.447274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.577114 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.042 local terms energy: -162.654881 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -563.901166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.901166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.731060 (E_RNA) where: Base-Base interactions energy: -414.103 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.001 local terms energy: -150.627255 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -548.127497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.333300 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.009 local terms energy: -127.534126 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -9.184 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -549.798082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.798082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.207880 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.007 local terms energy: -148.620464 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -539.749301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.749301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.848186 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.222 local terms energy: -138.071325 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -593.173055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.173055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.264038 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.003 local terms energy: -159.266592 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -588.296088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536188 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.005 local terms energy: -157.703040 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -603.934847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.934847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.120633 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.000 local terms energy: -171.506851 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -579.018789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.018789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.352975 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.001 local terms energy: -161.020018 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -571.135791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451651 (E_RNA) where: Base-Base interactions energy: -418.023 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.001 local terms energy: -153.427010 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -572.621347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984482 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.001 local terms energy: -155.965617 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -558.244379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.244379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.848577 (E_RNA) where: Base-Base interactions energy: -408.313 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.241 local terms energy: -150.293637 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -561.788534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.788534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.543818 (E_RNA) where: Base-Base interactions energy: -406.152 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.005 local terms energy: -156.387689 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -552.293546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.293546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.536177 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.001 local terms energy: -139.904299 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -534.252718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.252718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414288 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -144.683 Base-Backbone interact. energy: -0.003 local terms energy: -149.178542 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -590.785926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.785926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214317 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.043 local terms energy: -162.484179 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -597.803695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.803695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.045342 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.001 local terms energy: -174.402567 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -581.976265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302096 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.001 local terms energy: -162.756097 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -580.335236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.516084 (E_RNA) where: Base-Base interactions energy: -419.230 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.001 local terms energy: -161.285167 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -573.745973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834469 (E_RNA) where: Base-Base interactions energy: -425.202 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.002 local terms energy: -148.630575 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -579.642823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.642823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.853183 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.005 local terms energy: -157.776397 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -558.072484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.614419 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.000 local terms energy: -155.504283 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -554.756201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.756201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101598 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.122 local terms energy: -151.271090 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -552.123523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.123523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.411567 (E_RNA) where: Base-Base interactions energy: -402.775 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.000 local terms energy: -149.636392 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -544.862108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.862108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.028449 (E_RNA) where: Base-Base interactions energy: -408.950 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.001 local terms energy: -136.077103 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -600.030845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.030845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.144151 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.007 local terms energy: -162.120896 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -589.126116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.126116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.234737 (E_RNA) where: Base-Base interactions energy: -427.491 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.000 local terms energy: -162.421102 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -577.942551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.942551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.142155 (E_RNA) where: Base-Base interactions energy: -424.618 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.002 local terms energy: -153.521839 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -570.767610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.767610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.958040 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.001 local terms energy: -156.722258 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -564.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.587348 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.001 local terms energy: -147.275297 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -566.210699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.635827 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.001 local terms energy: -138.588080 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -566.082634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.082634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238684 (E_RNA) where: Base-Base interactions energy: -405.625 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.099 local terms energy: -160.514860 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -550.829794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.829794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002474 (E_RNA) where: Base-Base interactions energy: -415.769 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.007 local terms energy: -135.643268 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -542.890983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.890983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.247493 (E_RNA) where: Base-Base interactions energy: -393.043 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.001 local terms energy: -150.203035 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -537.858645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.858645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.077832 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.003 local terms energy: -139.413102 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -593.282643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.282643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.347620 (E_RNA) where: Base-Base interactions energy: -430.004 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.142 local terms energy: -163.201626 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -597.060873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.060873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.537957 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.001 local terms energy: -171.527752 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -590.826784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.035825 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.004 local terms energy: -157.958003 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -579.361178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.361178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.498983 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.016 local terms energy: -150.277845 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -576.012742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.012742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.258231 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.002 local terms energy: -154.494879 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -563.803573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.803573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.352178 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.010 local terms energy: -149.565672 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -565.866779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.866779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.545713 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.002 local terms energy: -147.951573 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -547.495840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.749128 (E_RNA) where: Base-Base interactions energy: -399.549 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.261 local terms energy: -147.939284 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -546.406783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.406783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.901405 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.041 local terms energy: -148.061775 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -554.712124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.712124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.821291 (E_RNA) where: Base-Base interactions energy: -409.986 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.123 local terms energy: -144.712780 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -615.951424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.951424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.162932 (E_RNA) where: Base-Base interactions energy: -442.673 where: short stacking energy: -175.305 Base-Backbone interact. energy: -0.001 local terms energy: -173.489102 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -598.873834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.873834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.952150 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.001 local terms energy: -168.912896 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -582.688594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696443 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.001 local terms energy: -149.172225 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -574.782678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.782678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.087069 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.010 local terms energy: -156.129751 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -576.505311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.505311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828746 (E_RNA) where: Base-Base interactions energy: -427.367 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.001 local terms energy: -149.627724 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -559.393286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.561362 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.008 local terms energy: -147.730747 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -572.290043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.290043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.557022 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.002 local terms energy: -156.149122 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -550.433017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.433017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827029 (E_RNA) where: Base-Base interactions energy: -400.989 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.000 local terms energy: -150.446310 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -551.401836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.401836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.610553 (E_RNA) where: Base-Base interactions energy: -408.757 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.014 local terms energy: -142.838784 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -514.698612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.698612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.184151 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -141.957 Base-Backbone interact. energy: -0.012 local terms energy: -140.311959 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -612.539910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.539910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.593899 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.001 local terms energy: -167.314976 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -590.607536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.607536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.759407 (E_RNA) where: Base-Base interactions energy: -427.411 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.001 local terms energy: -163.346846 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -590.159125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.442189 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.004 local terms energy: -167.477172 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -584.489350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.489350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.770474 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.042 local terms energy: -151.839365 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -580.485600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.711226 (E_RNA) where: Base-Base interactions energy: -427.332 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.002 local terms energy: -156.624734 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -577.383791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.383791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.698531 (E_RNA) where: Base-Base interactions energy: -411.330 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.015 local terms energy: -166.353564 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -569.995580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.995580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.083530 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.012 local terms energy: -143.617374 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -563.550691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.550691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.157156 (E_RNA) where: Base-Base interactions energy: -417.775 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.308 local terms energy: -146.074600 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -530.430455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.430455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.568940 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.001 local terms energy: -129.760788 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -501.081532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.081532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.472096 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.119 local terms energy: -123.876621 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -598.350375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.539837 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.007 local terms energy: -165.347781 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -594.225703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.225703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.620591 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.003 local terms energy: -163.387143 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -590.947382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.947382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041486 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.030 local terms energy: -168.868632 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -581.388948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.438471 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.002 local terms energy: -148.864000 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -579.945560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.945560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.123590 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -163.023 Base-Backbone interact. energy: -0.001 local terms energy: -151.185438 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -559.212958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.212958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.638781 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.001 local terms energy: -148.652851 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -560.656080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.656080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.987279 (E_RNA) where: Base-Base interactions energy: -417.342 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.044 local terms energy: -143.601778 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -558.454153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.795805 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.004 local terms energy: -141.956147 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -514.726666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.726666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.119754 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.002 local terms energy: -118.552296 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -541.309457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.309457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.547645 (E_RNA) where: Base-Base interactions energy: -409.482 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.002 local terms energy: -132.063466 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -600.479526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.479526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770657 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.280 local terms energy: -162.927300 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -596.274075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.274075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.472008 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.002 local terms energy: -164.348239 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -587.204849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594598 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.002 local terms energy: -165.686214 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -584.015655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.015655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.201415 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.001 local terms energy: -155.249418 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -579.596599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.596599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.067418 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -168.921 Base-Backbone interact. energy: 0.425 local terms energy: -157.918275 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.471 (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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -571.217968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.217968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.541838 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.001 local terms energy: -157.779597 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -545.337433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.337433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.826293 (E_RNA) where: Base-Base interactions energy: -402.496 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.009 local terms energy: -144.884707 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -545.760984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.760984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.336741 (E_RNA) where: Base-Base interactions energy: -418.855 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.008 local terms energy: -127.473395 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -508.683941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.683941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.894998 (E_RNA) where: Base-Base interactions energy: -391.750 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.176 local terms energy: -116.969098 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -547.704449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.234315 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.240 local terms energy: -144.880433 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -605.610504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.610504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.635169 (E_RNA) where: Base-Base interactions energy: -440.077 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.003 local terms energy: -165.555108 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -593.726163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890441 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.123 local terms energy: -163.326170 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -591.515666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686258 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.239 local terms energy: -156.563967 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -584.257542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.349254 (E_RNA) where: Base-Base interactions energy: -432.184 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.004 local terms energy: -152.161406 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -579.583030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.583030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796262 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.002 local terms energy: -151.636817 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -570.661583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006760 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.001 local terms energy: -157.193889 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -559.471329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.471329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.862864 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.005 local terms energy: -153.260109 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -558.442437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.442437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834396 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.280 local terms energy: -146.435263 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -549.677108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.677108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100618 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.033 local terms energy: -142.195144 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -532.011365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.011365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.278253 (E_RNA) where: Base-Base interactions energy: -394.654 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.005 local terms energy: -137.618956 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -603.483129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.483129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.819671 (E_RNA) where: Base-Base interactions energy: -440.098 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.005 local terms energy: -163.716710 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -584.016664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.016664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305536 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.053 local terms energy: -153.518652 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -592.643979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.643979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.046120 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.003 local terms energy: -166.191345 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -585.938923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.938923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228495 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.002 local terms energy: -155.843175 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -565.192329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.192329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311492 (E_RNA) where: Base-Base interactions energy: -405.825 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.002 local terms energy: -159.484620 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -571.567578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.567578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708500 (E_RNA) where: Base-Base interactions energy: -415.482 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.245 local terms energy: -155.981000 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -571.914073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.914073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.457737 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.002 local terms energy: -155.849764 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -568.771133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909180 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.001 local terms energy: -150.215360 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -546.355704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.239343 (E_RNA) where: Base-Base interactions energy: -413.896 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.048 local terms energy: -133.295192 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -542.489472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.489472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.245477 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.000 local terms energy: -139.352610 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -605.237507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.317384 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.001 local terms energy: -160.641842 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -600.699646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.699646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.860377 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.004 local terms energy: -168.199938 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -589.439626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.439626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.568582 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.009 local terms energy: -162.184713 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -593.726294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994967 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.001 local terms energy: -159.368489 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -580.090508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.090508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.504793 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.002 local terms energy: -156.442732 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -572.176174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.176174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674526 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.002 local terms energy: -147.326117 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -557.488044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.488044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738032 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.002 local terms energy: -146.063092 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -559.013299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.013299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425850 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.283 local terms energy: -142.192305 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -558.073085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.073085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.799575 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.003 local terms energy: -146.653390 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -539.451745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.451745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.078866 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.002 local terms energy: -137.353498 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -609.016433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.016433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.399237 (E_RNA) where: Base-Base interactions energy: -445.701 where: short stacking energy: -171.908 Base-Backbone interact. energy: -0.122 local terms energy: -163.575508 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -589.799743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.799743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.216701 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.049 local terms energy: -156.931285 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -590.118360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.258877 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.007 local terms energy: -161.201256 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -582.489167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.539710 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.001 local terms energy: -160.066156 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -575.074380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.289689 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.006 local terms energy: -149.750370 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -574.229399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.481187 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.046 local terms energy: -152.937305 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -549.068740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.236050 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.291 local terms energy: -146.800139 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.923 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -563.777531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.777531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.327838 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.000 local terms energy: -142.309467 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -556.033423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.033423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433961 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.020 local terms energy: -141.322664 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -543.492440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.492440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.779440 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.001 local terms energy: -140.154830 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -597.480202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.492300 (E_RNA) where: Base-Base interactions energy: -434.924 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.000 local terms energy: -162.567597 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -587.295633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.623670 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.007 local terms energy: -161.650830 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -592.434516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961131 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.001 local terms energy: -164.235282 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -586.573238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.573238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.824988 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.042 local terms energy: -159.202994 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -568.787540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.787540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057285 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.001 local terms energy: -151.808126 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -567.006165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172688 (E_RNA) where: Base-Base interactions energy: -411.986 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.178 local terms energy: -155.008966 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -567.794116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.095890 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.001 local terms energy: -150.778558 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -552.926487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.926487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.399548 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.004 local terms energy: -141.324155 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -562.004867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.004867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.253850 (E_RNA) where: Base-Base interactions energy: -418.254 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.003 local terms energy: -143.997532 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -539.660278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.660278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843615 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.413 local terms energy: -144.553826 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -600.236082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.236082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.508461 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.003 local terms energy: -169.700694 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -601.085471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.194133 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.001 local terms energy: -163.749689 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -596.224040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.224040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292227 (E_RNA) where: Base-Base interactions energy: -438.672 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.001 local terms energy: -157.619522 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -579.248223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736864 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.012 local terms energy: -161.287215 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -573.712369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.712369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.776478 (E_RNA) where: Base-Base interactions energy: -423.566 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.003 local terms energy: -151.067196 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -567.024926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.331333 (E_RNA) where: Base-Base interactions energy: -406.877 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.000 local terms energy: -160.453694 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -559.365741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.365741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.630798 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.001 local terms energy: -145.221687 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -550.135763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.439385 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.353 local terms energy: -142.220535 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -542.053413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.053413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.097013 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -152.470 Base-Backbone interact. energy: -0.000 local terms energy: -151.208179 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -534.000938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.000938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.580278 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.001 local terms energy: -143.690516 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -599.100028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.100028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677351 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.296 local terms energy: -168.493459 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -598.836799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.836799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.244014 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.000 local terms energy: -166.135856 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -588.449086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.653722 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.002 local terms energy: -154.485860 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -583.724496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190006 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -162.557 Base-Backbone interact. energy: -0.006 local terms energy: -161.886086 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -571.620323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.620323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820102 (E_RNA) where: Base-Base interactions energy: -423.133 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.014 local terms energy: -148.672745 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -569.346622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515849 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.239 local terms energy: -156.721667 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -563.337593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477943 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.002 local terms energy: -141.124932 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -554.267903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.267903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747382 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.001 local terms energy: -150.225378 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -530.627746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.627746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.950300 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.055 local terms energy: -129.140586 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -536.722326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.722326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.175152 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -158.660 Base-Backbone interact. energy: 5.095 local terms energy: -133.044807 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -599.161459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.161459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226789 (E_RNA) where: Base-Base interactions energy: -446.740 where: short stacking energy: -173.979 Base-Backbone interact. energy: -0.003 local terms energy: -152.483850 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -599.953745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.953745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.110223 (E_RNA) where: Base-Base interactions energy: -433.671 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.000 local terms energy: -166.632676 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -585.916612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.916612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.069578 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.002 local terms energy: -158.695529 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.153 (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: 481 Temperature: 1.050000 Total energy: -583.482161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.655951 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.001 local terms energy: -155.054798 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -575.308206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.308206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.411116 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.176 local terms energy: -151.221240 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -574.340725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.021965 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.281 local terms energy: -150.627897 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -560.181017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.181017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355168 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.044 local terms energy: -141.687509 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -576.070569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.163235 (E_RNA) where: Base-Base interactions energy: -414.863 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.007 local terms energy: -161.293357 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -542.533805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.533805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.059144 (E_RNA) where: Base-Base interactions energy: -400.011 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.001 local terms energy: -145.247139 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -537.263173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.263173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.971629 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.023 local terms energy: -137.733390 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -600.411407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.411407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.676570 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.000 local terms energy: -165.010528 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -602.351186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.351186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.404548 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.000 local terms energy: -165.692689 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -591.490837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.490837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671213 (E_RNA) where: Base-Base interactions energy: -433.215 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.003 local terms energy: -158.452437 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -586.664797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.920834 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.013 local terms energy: -161.667810 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -572.358931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.768138 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.000 local terms energy: -156.809420 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -567.769176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.769176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.094034 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -160.225 Base-Backbone interact. energy: 0.320 local terms energy: -148.841486 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -557.340363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606141 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.001 local terms energy: -138.805687 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -554.520699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.520699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.585622 (E_RNA) where: Base-Base interactions energy: -411.071 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.019 local terms energy: -143.496045 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -553.367793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.367793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.684133 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.059 local terms energy: -148.929123 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -541.689753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.689753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.198263 (E_RNA) where: Base-Base interactions energy: -403.907 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.038 local terms energy: -138.428767 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -600.413901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.623257 (E_RNA) where: Base-Base interactions energy: -445.153 where: short stacking energy: -174.596 Base-Backbone interact. energy: -0.001 local terms energy: -155.469100 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -587.121029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341359 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.225 local terms energy: -165.497479 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -589.751563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.808626 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.000 local terms energy: -160.610109 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -576.436712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578361 (E_RNA) where: Base-Base interactions energy: -414.123 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.001 local terms energy: -162.454612 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -566.935424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.935424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732529 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.002 local terms energy: -161.741112 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -575.994294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.994294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.112855 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.042 local terms energy: -148.543872 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -565.664475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339893 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.001 local terms energy: -153.439242 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.675 (S_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: 483 Temperature: 1.250000 Total energy: -561.143089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.143089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387797 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.044 local terms energy: -142.662437 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -553.692649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.692649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.556233 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.007 local terms energy: -154.778127 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -544.438021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.438021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.772296 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.065 local terms energy: -139.704329 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -598.819760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.819760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.997798 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.288 local terms energy: -172.263131 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -586.206301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.206301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.444477 (E_RNA) where: Base-Base interactions energy: -430.256 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.001 local terms energy: -158.217283 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -585.882529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.079750 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.006 local terms energy: -157.199616 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -582.254249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385964 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.002 local terms energy: -156.793117 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -576.739142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.739142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361179 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.001 local terms energy: -161.571466 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -564.398397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.398397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.570293 (E_RNA) where: Base-Base interactions energy: -415.328 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.005 local terms energy: -149.237242 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -554.542237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.542237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.042608 (E_RNA) where: Base-Base interactions energy: -400.791 where: short stacking energy: -147.064 Base-Backbone interact. energy: 0.318 local terms energy: -154.568816 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -552.259764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.259764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656358 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -150.634 Base-Backbone interact. energy: -0.015 local terms energy: -154.330864 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -546.575732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.575732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.880191 (E_RNA) where: Base-Base interactions energy: -395.365 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.043 local terms energy: -151.472176 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -535.795075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.152177 (E_RNA) where: Base-Base interactions energy: -397.824 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.003 local terms energy: -138.324862 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -600.225600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.580977 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.001 local terms energy: -164.141283 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -592.811827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.866561 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.002 local terms energy: -155.527353 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -592.800955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889785 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.289 local terms energy: -166.809465 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -581.719495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.141672 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.003 local terms energy: -157.797410 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -588.719729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993717 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.001 local terms energy: -153.738442 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -563.719150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.719150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.154951 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -155.983 Base-Backbone interact. energy: 0.711 local terms energy: -152.183638 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -572.643348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.201269 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.002 local terms energy: -153.691584 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -559.836501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.836501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.005712 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.295 local terms energy: -156.003404 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -532.153890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.153890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.286576 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -144.932 Base-Backbone interact. energy: -0.129 local terms energy: -133.681575 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -529.489851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.489851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.353164 (E_RNA) where: Base-Base interactions energy: -403.363 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.002 local terms energy: -128.714503 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -608.108088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.108088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.284598 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.000 local terms energy: -169.141890 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -605.624681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.624681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.738477 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.122 local terms energy: -166.074406 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -578.216601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.216601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393558 (E_RNA) where: Base-Base interactions energy: -429.448 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.056 local terms energy: -149.918338 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -582.688437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.987510 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.031 local terms energy: -162.907079 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -589.571241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.735553 (E_RNA) where: Base-Base interactions energy: -432.092 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.003 local terms energy: -157.640613 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -571.639246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.639246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.862854 (E_RNA) where: Base-Base interactions energy: -433.606 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.003 local terms energy: -138.281427 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.224 (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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -572.612772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.612772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.024896 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.000 local terms energy: -151.548479 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -562.974702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.974702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.188908 (E_RNA) where: Base-Base interactions energy: -414.597 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.001 local terms energy: -148.798606 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -526.628116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.628116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.148175 (E_RNA) where: Base-Base interactions energy: -386.187 where: short stacking energy: -145.128 Base-Backbone interact. energy: -0.005 local terms energy: -141.548250 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -532.846517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.846517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.108519 (E_RNA) where: Base-Base interactions energy: -394.122 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.008 local terms energy: -138.978553 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -606.643067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.643067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.863058 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.001 local terms energy: -170.893224 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -589.225578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.225578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400311 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.011 local terms energy: -153.679624 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -593.024819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429236 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.001 local terms energy: -164.070136 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -596.504234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569852 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.002 local terms energy: -161.586147 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -581.405428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.405428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.640294 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.002 local terms energy: -159.080218 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -573.881567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.561863 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.003 local terms energy: -163.032451 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -569.514231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.850021 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.003 local terms energy: -143.717061 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -538.454634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753750 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.021 local terms energy: -145.276600 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -548.022069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.022069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450027 (E_RNA) where: Base-Base interactions energy: -406.631 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.156 local terms energy: -141.662258 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -545.508542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.508542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847586 (E_RNA) where: Base-Base interactions energy: -394.885 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.001 local terms energy: -150.962014 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -608.526108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.526108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.787772 (E_RNA) where: Base-Base interactions energy: -441.526 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.041 local terms energy: -167.219975 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -584.542342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.542342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928374 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.600 local terms energy: -152.444612 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -592.534536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.773380 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.002 local terms energy: -168.510643 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -583.483997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732102 (E_RNA) where: Base-Base interactions energy: -425.209 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.001 local terms energy: -158.521766 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -576.862804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088678 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.000 local terms energy: -153.978650 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -572.216602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.216602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.291296 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.007 local terms energy: -146.662438 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -546.681595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.681595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.051787 (E_RNA) where: Base-Base interactions energy: -406.653 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.001 local terms energy: -140.508898 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -565.408716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.408716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747955 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.186 local terms energy: -141.634401 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -546.563526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.563526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.129799 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.003 local terms energy: -141.052872 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -541.871908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.871908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.378949 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.024 local terms energy: -136.535415 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -607.971626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.367317 (E_RNA) where: Base-Base interactions energy: -440.742 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.003 local terms energy: -167.622936 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -593.500674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.500674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.559004 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.010 local terms energy: -159.796604 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -590.369792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.369792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.636332 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.002 local terms energy: -165.593562 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -595.512228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.512228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627969 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.157 local terms energy: -156.908254 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -573.711887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.711887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.698009 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.051 local terms energy: -158.239437 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -574.663273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.663273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005608 (E_RNA) where: Base-Base interactions energy: -413.142 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.004 local terms energy: -161.859748 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -558.112526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.112526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397807 (E_RNA) where: Base-Base interactions energy: -410.964 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.003 local terms energy: -147.431010 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -553.934853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.391596 (E_RNA) where: Base-Base interactions energy: -398.484 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.003 local terms energy: -155.904420 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -539.452109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.452109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.001150 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.002 local terms energy: -148.009496 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -534.895976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.895976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.319019 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.120 local terms energy: -137.820550 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -602.175041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.175041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.282581 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.240 local terms energy: -162.064909 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -589.596185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723948 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.002 local terms energy: -155.267193 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -585.773125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950775 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.241 local terms energy: -159.327008 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -594.715141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.715141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.849646 (E_RNA) where: Base-Base interactions energy: -438.847 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.000 local terms energy: -156.859246 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -573.663093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119746 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.578 local terms energy: -157.841009 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -567.599131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.599131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.007780 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.001 local terms energy: -154.664798 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -562.152187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.152187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.527118 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.004 local terms energy: -138.556642 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -570.578311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757376 (E_RNA) where: Base-Base interactions energy: -424.169 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.002 local terms energy: -146.586297 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -547.151949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.292906 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.001 local terms energy: -129.826750 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -535.335739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.335739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.701575 (E_RNA) where: Base-Base interactions energy: -390.316 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.000 local terms energy: -145.385320 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -600.065789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.260903 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.002 local terms energy: -164.302536 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.195 (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: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -602.158462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.158462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212568 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.000 local terms energy: -164.048182 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -582.246331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.246331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.566646 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.002 local terms energy: -154.950619 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -576.933409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.933409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.107414 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.028 local terms energy: -150.708344 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -583.042031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.042031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.391326 (E_RNA) where: Base-Base interactions energy: -423.413 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.003 local terms energy: -159.976125 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -571.164833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.164833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321137 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.000 local terms energy: -159.756897 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -563.057499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.057499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.348541 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.003 local terms energy: -146.973606 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -560.458602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.458602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733211 (E_RNA) where: Base-Base interactions energy: -415.952 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.004 local terms energy: -144.776822 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -549.390949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.390949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.827174 (E_RNA) where: Base-Base interactions energy: -402.633 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.280 local terms energy: -146.913814 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -549.965896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.965896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481125 (E_RNA) where: Base-Base interactions energy: -402.017 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.001 local terms energy: -148.462669 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -593.349121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.349121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.462287 (E_RNA) where: Base-Base interactions energy: -433.952 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.004 local terms energy: -159.506200 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -593.311307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.311307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515551 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.000 local terms energy: -169.084648 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -582.747134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.747134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118213 (E_RNA) where: Base-Base interactions energy: -423.214 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.000 local terms energy: -159.903983 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -579.045939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.045939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.437212 (E_RNA) where: Base-Base interactions energy: -428.098 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.001 local terms energy: -151.337881 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -579.843258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.843258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.929168 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.001 local terms energy: -154.234434 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -561.944056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.944056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.480102 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.241 local terms energy: -144.391565 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -557.733127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.733127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.087897 (E_RNA) where: Base-Base interactions energy: -418.045 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.004 local terms energy: -140.038699 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -562.872395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.872395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278124 (E_RNA) where: Base-Base interactions energy: -408.286 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.001 local terms energy: -154.991621 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -553.563791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.563791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.827811 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.002 local terms energy: -153.081028 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -533.603170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.603170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.874565 (E_RNA) where: Base-Base interactions energy: -396.625 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.002 local terms energy: -137.247549 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -596.337748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.421729 (E_RNA) where: Base-Base interactions energy: -437.904 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.125 local terms energy: -158.393005 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -596.603492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.603492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.849468 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.156 local terms energy: -168.159151 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -593.582127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.582127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881182 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.002 local terms energy: -159.000547 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -578.682296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.994358 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.002 local terms energy: -153.738064 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -578.800688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.800688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.022635 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.003 local terms energy: -165.922733 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -565.211456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.019162 (E_RNA) where: Base-Base interactions energy: -417.680 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.001 local terms energy: -148.337460 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -568.159601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494372 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.003 local terms energy: -155.889614 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -551.108326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.653779 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.006 local terms energy: -152.267789 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -541.057064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.057064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.615000 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -148.598 Base-Backbone interact. energy: -0.003 local terms energy: -141.154097 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -560.527579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.527579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737020 (E_RNA) where: Base-Base interactions energy: -413.407 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.001 local terms energy: -147.605391 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -599.649017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.649017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.074463 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.001 local terms energy: -159.595935 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -596.987004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.294306 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -164.562 Base-Backbone interact. energy: 0.244 local terms energy: -163.249980 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -588.296844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.476850 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.005 local terms energy: -156.835874 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -577.506288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.506288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.770998 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -169.048 Base-Backbone interact. energy: -0.001 local terms energy: -146.858429 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -578.649471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.649471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.109114 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.001 local terms energy: -152.533832 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -571.126218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.126218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329330 (E_RNA) where: Base-Base interactions energy: -415.310 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.012 local terms energy: -156.934065 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -557.016022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.016022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.344031 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.006 local terms energy: -141.199984 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -557.641719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.641719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827088 (E_RNA) where: Base-Base interactions energy: -411.177 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.004 local terms energy: -147.645755 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 1.185 (S_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: 494 Temperature: 1.300000 Total energy: -546.613104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.613104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.941484 (E_RNA) where: Base-Base interactions energy: -402.297 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.083 local terms energy: -144.561710 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -530.725890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.725890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.189055 (E_RNA) where: Base-Base interactions energy: -393.087 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.004 local terms energy: -138.098665 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -596.896781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.948849 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.030 local terms energy: -164.245030 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -602.115787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.115787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379041 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.001 local terms energy: -164.303335 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -583.329003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637778 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.003 local terms energy: -164.984571 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -589.413899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.413899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.886211 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.002 local terms energy: -168.027474 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -575.632606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.170159 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.000 local terms energy: -155.499216 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -556.467400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539114 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.004 local terms energy: -150.027897 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -546.801478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.801478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.260545 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.011 local terms energy: -139.812502 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -572.391815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.391815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.693268 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.042 local terms energy: -151.083512 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -543.786613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.786613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.991804 (E_RNA) where: Base-Base interactions energy: -403.095 where: short stacking energy: -150.171 Base-Backbone interact. energy: 0.092 local terms energy: -141.533474 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -531.680665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.680665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.136967 (E_RNA) where: Base-Base interactions energy: -392.223 where: short stacking energy: -148.525 Base-Backbone interact. energy: -0.001 local terms energy: -139.912569 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -600.002792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.002792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.196391 (E_RNA) where: Base-Base interactions energy: -442.257 where: short stacking energy: -173.269 Base-Backbone interact. energy: -0.002 local terms energy: -157.937657 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -596.895434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.354290 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.038 local terms energy: -161.170887 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -586.364392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.783501 (E_RNA) where: Base-Base interactions energy: -427.725 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.000 local terms energy: -159.057902 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -576.633945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982991 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.003 local terms energy: -158.269449 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -571.817382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070198 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.240 local terms energy: -154.666085 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -553.855942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.855942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.902516 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.002 local terms energy: -134.566200 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -556.827902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.827902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.088907 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.003 local terms energy: -150.296270 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -547.105682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497764 (E_RNA) where: Base-Base interactions energy: -402.749 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.578 local terms energy: -144.175950 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -547.500231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.500231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889048 (E_RNA) where: Base-Base interactions energy: -412.340 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.003 local terms energy: -135.545390 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -538.689711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.689711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.037697 (E_RNA) where: Base-Base interactions energy: -399.330 where: short stacking energy: -151.704 Base-Backbone interact. energy: 0.131 local terms energy: -140.021915 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -598.074772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.074772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.262354 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -159.329 Base-Backbone interact. energy: 0.268 local terms energy: -174.908291 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -52.717 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -590.541005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.541005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.931168 (E_RNA) where: Base-Base interactions energy: -439.093 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.019 local terms energy: -151.819261 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -590.380847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.380847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.555443 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.001 local terms energy: -153.712577 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -595.745184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.745184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871141 (E_RNA) where: Base-Base interactions energy: -433.134 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.003 local terms energy: -162.734016 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -581.617918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.617918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826038 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.001 local terms energy: -145.857892 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -573.845258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.845258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.212902 (E_RNA) where: Base-Base interactions energy: -424.783 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.002 local terms energy: -149.428467 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -549.945858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.446944 (E_RNA) where: Base-Base interactions energy: -406.890 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.039 local terms energy: -143.535918 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -555.097422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.097422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328431 (E_RNA) where: Base-Base interactions energy: -416.193 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.002 local terms energy: -139.133082 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -551.706562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.706562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268353 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.003 local terms energy: -148.750490 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -539.378517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.378517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791903 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -147.522 Base-Backbone interact. energy: -0.001 local terms energy: -145.909303 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -597.234378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.234378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765275 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.159 local terms energy: -173.015471 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -600.834303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.834303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.254289 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.003 local terms energy: -161.275056 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -588.243053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.399052 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.002 local terms energy: -159.068939 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -577.961100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348837 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.014 local terms energy: -158.365999 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -579.090131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355706 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.046 local terms energy: -152.521782 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -570.628846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.628846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.219116 (E_RNA) where: Base-Base interactions energy: -410.313 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.001 local terms energy: -160.905614 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -565.029827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.029827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.218268 (E_RNA) where: Base-Base interactions energy: -415.791 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.003 local terms energy: -149.423720 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -532.215028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.215028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.752687 (E_RNA) where: Base-Base interactions energy: -401.351 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.007 local terms energy: -132.812367 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -545.103654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.103654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.713982 (E_RNA) where: Base-Base interactions energy: -404.883 where: short stacking energy: -154.364 Base-Backbone interact. energy: 0.459 local terms energy: -141.290575 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -530.405413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.405413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.023076 (E_RNA) where: Base-Base interactions energy: -384.758 where: short stacking energy: -150.658 Base-Backbone interact. energy: -0.818 local terms energy: -147.178662 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -598.088170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.088170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.232031 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.042 local terms energy: -165.699399 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -586.936659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389340 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.161 local terms energy: -164.170951 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -588.121496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.381946 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.002 local terms energy: -153.900233 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -577.697553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.697553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803013 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.020 local terms energy: -157.936862 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -585.120796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.120796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326026 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.123 local terms energy: -157.174261 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -578.303462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535267 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.197 local terms energy: -154.087323 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -567.219084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.915839 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.002 local terms energy: -153.610965 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -558.345916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.345916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630428 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.012 local terms energy: -135.561787 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -542.491756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.156447 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.009 local terms energy: -140.314057 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -536.710129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.710129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.474384 (E_RNA) where: Base-Base interactions energy: -400.770 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.048 local terms energy: -138.633134 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -601.899110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.899110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.272382 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.003 local terms energy: -167.371568 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -590.246355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.524963 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.001 local terms energy: -161.486990 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -589.445272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483623 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.003 local terms energy: -158.181992 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -584.622689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.934492 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.000 local terms energy: -158.177575 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -573.594171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.594171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.025574 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.002 local terms energy: -159.807601 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -578.782242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.782242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920233 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.016 local terms energy: -148.473810 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -554.510608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.510608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.761569 (E_RNA) where: Base-Base interactions energy: -408.231 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.002 local terms energy: -146.528943 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -552.345743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.651093 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -153.424 Base-Backbone interact. energy: -0.002 local terms energy: -152.460475 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -538.256736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.256736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.067484 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.631 local terms energy: -131.618860 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -537.570731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.570731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.728337 (E_RNA) where: Base-Base interactions energy: -392.191 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.062 local terms energy: -145.474774 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -604.432018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.618751 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.004 local terms energy: -163.593951 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -593.593514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.659170 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.002 local terms energy: -160.898774 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -583.721684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.721684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.000633 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.008 local terms energy: -150.927682 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -592.407769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.407769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.721587 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.000 local terms energy: -166.656441 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -572.337516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.337516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.579149 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.002 local terms energy: -151.631788 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -557.422889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.422889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.212357 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.009 local terms energy: -140.878016 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -566.519091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.519091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.622843 (E_RNA) where: Base-Base interactions energy: -409.618 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.041 local terms energy: -157.008862 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -550.612725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.612725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896008 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.007 local terms energy: -149.484772 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -538.253042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.253042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.611210 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.123 local terms energy: -143.818007 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -540.143263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.143263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.454336 (E_RNA) where: Base-Base interactions energy: -392.987 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.166 local terms energy: -147.301023 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14360093 moves confirmed later: 14561443 all moves confirmed: 28921536 percent of confirmed moves: 3.615192 current total energy: -552.737437 recalc. total energy: -552.737437 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13992748 moves confirmed later: 14189725 all moves confirmed: 28182473 percent of confirmed moves: 3.522809 current total energy: -548.283463 recalc. total energy: -548.283463 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14257474 moves confirmed later: 14452392 all moves confirmed: 28709866 percent of confirmed moves: 3.588733 current total energy: -559.326975 recalc. total energy: -559.326975 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14199527 moves confirmed later: 14395201 all moves confirmed: 28594728 percent of confirmed moves: 3.574341 current total energy: -545.136375 recalc. total energy: -545.136375 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14462534 moves confirmed later: 14669264 all moves confirmed: 29131798 percent of confirmed moves: 3.641475 current total energy: -509.632092 recalc. total energy: -509.632092 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13922529 moves confirmed later: 14116253 all moves confirmed: 28038782 percent of confirmed moves: 3.504848 current total energy: -519.918579 recalc. total energy: -519.918579 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14362755 moves confirmed later: 14555686 all moves confirmed: 28918441 percent of confirmed moves: 3.614805 current total energy: -513.034260 recalc. total energy: -513.034260 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14016447 moves confirmed later: 14207467 all moves confirmed: 28223914 percent of confirmed moves: 3.527989 current total energy: -502.273244 recalc. total energy: -502.273244 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13952850 moves confirmed later: 14154737 all moves confirmed: 28107587 percent of confirmed moves: 3.513448 current total energy: -507.583677 recalc. total energy: -507.583677 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15109093 moves confirmed later: 15322471 all moves confirmed: 30431564 percent of confirmed moves: 3.803946 current total energy: -452.558425 recalc. total energy: -452.558425 out arg RESULTS//1/H39-54d64d42_01 Time of doing 8000000 iterations: 5112.635 seconds